Molecule card · MolClass #34126
14729766
14729766: 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
- 14729766Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34126
- InChIKey
- IBBLJZKNUODJQI-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(OC)c(c1)n3c(C)c(C=O)cc3(c2ccc(cc2)S(C)(=O)=O)
- Standard InChI
- InChI=1S/C21H21NO5S/c1-14-16(13-23)11-19(15-5-8-18(9-6-15)28(4,24)25)22(14)20-12-17(26-2)7-10-21(20)27-3/h5-13H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccn2-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.843
- 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 · 14729766