Molecule card · MolClass #35448
4240897
4240897: 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
- 4240897Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35448
- InChIKey
- FEWXEWOYMXPDTN-UVTDQMKNSA-N
- Canonical SMILES
- CCOc4ccccc4(C=C2C(=O)n1nc(nc1S2)c3ccco3)
- Standard InChI
- InChI=1S/C17H13N3O3S/c1-2-22-12-7-4-3-6-11(12)10-14-16(21)20-17(24-14)18-15(19-20)13-8-5-9-23-13/h3-10H,2H2,1H3/b14-10-
- Stored Murcko scaffold
- n1c(nn2[CH]C(Sc12)=Cc3ccccc3)-c4occc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.931
- 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 · 4240897