Molecule card · MolClass #28984
14719071
14719071: 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
- 14719071Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28984
- InChIKey
- WBAJTBLIYAEXCU-CSKARUKUSA-N
- Canonical SMILES
- ON=C1CCS(=O)(=O)c2ccccc12
- Standard InChI
- InChI=1S/C9H9NO3S/c11-10-8-5-6-14(12,13)9-4-2-1-3-7(8)9/h1-4,11H,5-6H2/b10-8+
- Stored Murcko scaffold
- S1c2ccccc2[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.218
- 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 · 14719071