Molecule card · MolClass #32740
49642847
49642847: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49642847Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32740
- InChIKey
- BBCYPLDJAJKESM-UHFFFAOYSA-N
- Canonical SMILES
- COc2cccc(CNc1nccs1)c2(O)
- Standard InChI
- InChI=1S/C11H12N2O2S/c1-15-9-4-2-3-8(10(9)14)7-13-11-12-5-6-16-11/h2-6,14H,7H2,1H3,(H,12,13)
- Stored Murcko scaffold
- n1ccsc1NCc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.191
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49642847