Molecule card · MolClass #32588
850466
850466: 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
- 850466Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32588
- InChIKey
- DWVQVQMJQGSFRM-UHFFFAOYSA-N
- Canonical SMILES
- CS(=O)(=O)CC1=Nc2ccccc2(OC1(=O))
- Standard InChI
- InChI=1S/C10H9NO4S/c1-16(13,14)6-8-10(12)15-9-5-3-2-4-7(9)11-8/h2-5H,6H2,1H3
- Stored Murcko scaffold
- N1=C[CH]Oc2ccccc12
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
- 4
- 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
- 81.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.384
- 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 · 850466