Molecule card · MolClass #35418
4250032
4250032: 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
- 4250032Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35418
- InChIKey
- QDZKXVBDPTVEJQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)CS(=O)(=O)Cc2ccc(o2)C(=O)NCc3ccco3
- Standard InChI
- InChI=1S/C19H19NO5S/c1-14-4-2-5-15(10-14)12-26(22,23)13-17-7-8-18(25-17)19(21)20-11-16-6-3-9-24-16/h2-10H,11-13H2,1H3,(H,20,21)
- Stored Murcko scaffold
- o1cccc1CN[CH]c2oc(cc2)CSCc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.425 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.939
- 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 · 4250032