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Organic/inorganic chemistry, analytical chemistry, electrochemistry, molecular properties, chemical reactions
2,029 datasets
MIC values for a specific chemical compound against three microbial species: Staphylococcus aureus, Escherichia coli, and Candida albicans. The dataset was created by author Saad Alghamdi and is hosted on figshare. It was last updated in April 2026.
Molecular docking scores for 11 synthetic compounds (labeled 3a to 3k) targeting the E. coli enzyme FabH (PDB ID: 5BNR). Saad Alghamdi published this dataset in April 2026 via figshare. The dataset is a single 9.5 KB Excel file.
Diffusion-based inhibitory concentration data measures the activity of synthesized compounds against three clinical isolates. The dataset, created by Saad Alghamdi, is available under a CC-BY-4.0 license and was last updated in April 2026. Its small size of 5.5 KB suggests a focused experimental dataset.
Processed small molecule datasets contain chemical structures represented as SMILES strings. The data is derived from sources including CMAP, Tahoe, and CIGS, and has been standardized into a consistent CSV format. Author Zhenghang04 uploaded it to Hugging Face, with a last recorded update in April 2026.
A 1.6 MB dataset containing proton nuclear magnetic resonance (1H NMR) spectra for a material labeled HA-PBA. The data is published on figshare under a CC-BY-4.0 license by author Bingying Zhang and was last updated on 2026-04-20. The specific file format is MNOVA, which suggests the data is likely intended for analysis with specialized chemistry software.
Identified as QSAR-TID-102770 from the OpenML platform. No descriptive metadata, column information, or row count is available.
A resource from the QSAR-TID collection on OpenML. No information is available regarding its contents, size, or provenance.
Data from the OpenML platform with the identifier QSAR-TID-10856. No descriptive metadata, column information, or sample data is available.
Identified as QSAR-TID-10688 from the OpenML platform. No descriptive metadata, column information, or row count is available.
A release from the OpenML platform with the identifier QSAR-TID-10273. No descriptive metadata, column information, or sample data is available.
Serving as identified as QSAR-TID-101460 from the OpenML platform. No descriptive metadata, column definitions, sample data, or size information is available.
Identified as QSAR-TID-10728 from the OpenML platform. No descriptive metadata, column information, or sample data is available.
Functioning as titled QSAR-TID-175 and is sourced from the OpenML platform. No information is available regarding its contents, size, authorship, or structure.
From the OpenML platform with the identifier QSAR-TID-17134. No descriptive metadata, sample data, or structural details are available.
Identified as QSAR-TID-101041 from the OpenML platform. No descriptive metadata, column information, or row count is available.
Functioning as titled QSAR-TID-42 and is hosted on the OpenML platform. No further descriptive information, column details, or row count is available.
Identified as QSAR-TID-30020 from the OpenML platform. No descriptive metadata, column definitions, or sample data are available.
Functioning as identified as QSAR-TID-12593 from the OpenML platform. No further descriptive information, column details, or row counts are available.
Identified as QSAR-TID-11831 from the OpenML platform. No information is available regarding its contents, size, or structure.
Serving as listed on OpenML under the identifier QSAR-TID-11081. No descriptive metadata, column information, or row count is available.