Molecule card · MolClass #27979
24837734
24837734: 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
- 24837734Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27979
- InChIKey
- JKAFRKLYSXEOPO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)c1cc2c(cc1Cl)N3CCCCCC3(=NS2(=O)(=O))
- Standard InChI
- InChI=1S/C13H13ClN2O4S/c14-9-7-10-11(6-8(9)13(17)18)21(19,20)15-12-4-2-1-3-5-16(10)12/h6-7H,1-5H2,(H,17,18)
- Stored Murcko scaffold
- N=1Sc2ccccc2N3C1CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.773 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.551
- 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 · 24837734