Molecule card · MolClass #30353
26729664
26729664: 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
- 26729664Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30353
- InChIKey
- KHJRGSODEFTCFO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)c2csc(CS(=O)(=O)c1ccccn1)n2
- Standard InChI
- InChI=1S/C11H10N2O3S2/c1-8(14)9-6-17-10(13-9)7-18(15,16)11-4-2-3-5-12-11/h2-6H,7H2,1H3
- Stored Murcko scaffold
- n1ccccc1SCc2nccs2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.231
- 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 · 26729664