Molecule card · MolClass #35409
4257461
4257461: 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
- 4257461Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35409
- InChIKey
- ZPAKLFIOMOLZIZ-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc3nc(NC(=O)c1ccoc1(C))sc3(c2)
- Standard InChI
- InChI=1S/C14H12N2O3S/c1-8-10(5-6-19-8)13(17)16-14-15-11-4-3-9(18-2)7-12(11)20-14/h3-7H,1-2H3,(H,15,16,17)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]c3cocc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.658
- 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 · 4257461