Molecule card · MolClass #27695
4265372
4265372: 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
- 4265372Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27695
- InChIKey
- BZKMZALNEDJMLC-UHFFFAOYSA-N
- Canonical SMILES
- CC24(C1C=CC(C1)C4(C(=O)N(C2(=O))c3nccs3))
- Standard InChI
- InChI=1S/C13H12N2O2S/c1-13-8-3-2-7(6-8)9(13)10(16)15(11(13)17)12-14-4-5-18-12/h2-5,7-9H,6H2,1H3
- Stored Murcko scaffold
- n1ccsc1N2[CH]C3C4C=CC(C4)C3[CH]2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.478
- 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 · 4265372