Molecule card · MolClass #29656
26663267
26663267: 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
- 26663267Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29656
- InChIKey
- GMEWRVSTRDCOQR-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(C=CC(C1)c2ccccc2)
- Standard InChI
- InChI=1S/C10H10O2S/c11-13(12)7-6-10(8-13)9-4-2-1-3-5-9/h1-7,10H,8H2
- Stored Murcko scaffold
- S1C=CC(c2ccccc2)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.806
- 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 · 26663267