Molecule card · MolClass #31382
26731274
26731274: 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
- 26731274Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31382
- InChIKey
- KMANZPQCTGXUSH-UHFFFAOYSA-N
- Canonical SMILES
- CCS(=NS(=O)(=O)c1ccc(C)cc1)c2ccccc2
- Standard InChI
- InChI=1S/C15H17NO2S2/c1-3-19(14-7-5-4-6-8-14)16-20(17,18)15-11-9-13(2)10-12-15/h4-12H,3H2,1-2H3
- Stored Murcko scaffold
- N(Sc1ccccc1)=[S]c2ccccc2
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
- 3
- 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
- 74.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.319
- 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 · 26731274