Molecule card · MolClass #30253
17431857
17431857: 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
- 17431857Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30253
- InChIKey
- UGCWGZSEQXZXMR-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccc(CCSc1ccccc1)c[n+]3(CC(=O)c2ccccc2)
- Standard InChI
- InChI=1S/C22H22NOS/c1-18-12-13-19(14-15-25-21-10-6-3-7-11-21)16-23(18)17-22(24)20-8-4-2-5-9-20/h2-13,16H,14-15,17H2,1H3/q+1
- Stored Murcko scaffold
- S(c1ccccc1)CCc2ccc[n+](c2)C[CH]c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.451
- 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 · 17431857