Molecule card · MolClass #32682
24819928
24819928: 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
- 24819928Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32682
- InChIKey
- WPCZZAJMTKIWKH-UFWORHAWSA-N
- Canonical SMILES
- CN(C)C=NS(=O)(=O)c2cccn2(c1ncc(cc1Cl)C(F)(F)F)
- Standard InChI
- InChI=1S/C13H12ClF3N4O2S/c1-20(2)8-19-24(22,23)11-4-3-5-21(11)12-10(14)6-9(7-18-12)13(15,16)17/h3-8H,1-2H3/b19-8+
- Stored Murcko scaffold
- n1ccccc1-n2cccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.775 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.42
- 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 · 24819928