Molecule card · MolClass #26155
49721226
49721226: 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
- 49721226Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26155
- InChIKey
- XEUGUXKQMPWLOK-UHFFFAOYSA-N
- Canonical SMILES
- CN1C(C)(C)c2ccccc2(OS1(=O)(=O))
- Standard InChI
- InChI=1S/C10H13NO3S/c1-10(2)8-6-4-5-7-9(8)14-15(12,13)11(10)3/h4-7H,1-3H3
- Stored Murcko scaffold
- O1SNCc2ccccc12
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.
- 49674883#27552
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 54.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 227.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.588
- 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 · 49721226