Molecule card · MolClass #31733
22414545
22414545: 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
- 22414545Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31733
- InChIKey
- OWRDGESCAWHHGA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc1c(C=CC(C)(C)S1(=O))c2
- Standard InChI
- InChI=1S/C12H14OS/c1-9-4-5-11-10(8-9)6-7-12(2,3)14(11)13/h4-8H,1-3H3
- Stored Murcko scaffold
- S1c2ccccc2C=CC1
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.
- SEW 01690#81322
- ON=CC1=C(Cl)c2cc(Cl)ccc2SC1#151878
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.691
- 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 · 22414545