Molecule card · MolClass #33637
85269493
85269493: 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
- 85269493Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33637
- InChIKey
- PXNHXZKKJYPNAB-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CCS(=O)(=O)C1)NS(=O)(=O)c2ccc(Cl)s2
- Standard InChI
- InChI=1S/C9H12ClNO4S3/c1-9(4-5-17(12,13)6-9)11-18(14,15)8-3-2-7(10)16-8/h2-3,11H,4-6H2,1H3
- Stored Murcko scaffold
- s1cccc1SNC2CSCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.532
- 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 · 85269493