Molecule card · MolClass #30480
49665891
49665891: 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
- 49665891Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30480
- InChIKey
- BZDBXPRCVUOCMH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(O)n1)S(=O)(=O)c2c(C)ccc(c2(C))Cl
- Standard InChI
- InChI=1S/C15H16ClNO3S/c1-8-5-6-12(16)11(4)13(8)21(19,20)14-9(2)7-10(3)17-15(14)18/h5-7H,1-4H3,(H,17,18)
- Stored Murcko scaffold
- n1cccc(Sc2ccccc2)c1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.812 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.539
- 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 · 49665891