Molecule card · MolClass #32339
47196111
47196111: 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
- 47196111Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32339
- InChIKey
- HNQCOBDJYPPWQE-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c1ccccc1)C3Cc2ccccc2C3Cl
- Standard InChI
- InChI=1S/C15H13ClO2S/c16-15-13-9-5-4-6-11(13)10-14(15)19(17,18)12-7-2-1-3-8-12/h1-9,14-15H,10H2
- Stored Murcko scaffold
- S(c1ccccc1)C2Cc3ccccc3C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.782 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.343
- 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 · 47196111