Molecule card · MolClass #15979
3118912
3118912: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 17509640Antifungal Pump Inhibitors · compound_name17509640Mitochondrial Fusion · compound_name
- MolClass ID
- 15979
- InChIKey
- BDJPDMXDZGTHEE-MDZDMXLPSA-N
- Canonical SMILES
- CCCCC(=O)C=CN1c2ccccc2(OC1=S)
- Standard InChI
- InChI=1S/C14H15NO2S/c1-2-3-6-11(16)9-10-15-12-7-4-5-8-13(12)17-14(15)18/h4-5,7-10H,2-3,6H2,1H3/b10-9+
- Stored Murcko scaffold
- O1[CH]Nc2ccccc12
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
- LOPAC 00031#210
- 1181384#16682
- 3031933#16962
- 26661170#30856
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.344
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 3118912
Antifungal Pump Inhibitors
Dataset #18 · 17509640
Mitochondrial Fusion
Dataset #19 · 17509640