Molecule card · MolClass #31745
24822893
24822893: 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
- 24822893Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31745
- InChIKey
- SXOCLXREQMCWQI-UHFFFAOYSA-N
- Canonical SMILES
- COC(CNC(=O)c1cccc(c1)N2C(=O)c3ccc(cc3(NC2=S))Cl)OC
- Standard InChI
- InChI=1S/C19H18ClN3O4S/c1-26-16(27-2)10-21-17(24)11-4-3-5-13(8-11)23-18(25)14-7-6-12(20)9-15(14)22-19(23)28/h3-9,16H,10H2,1-2H3,(H,21,24)(H,22,28)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]Nc3ccccc3[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 419.884 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.902
- 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 · 24822893