Molecule card · MolClass #30319
26731782
26731782: 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
- 26731782Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30319
- InChIKey
- OLWFUHBJTDCSBE-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)n3cnc2c(Nc1cccc(c1)Cl)nc(nc23)N(CCO)CCCO
- Standard InChI
- InChI=1S/C19H25ClN6O2/c1-13(2)26-12-21-16-17(22-15-6-3-5-14(20)11-15)23-19(24-18(16)26)25(8-10-28)7-4-9-27/h3,5-6,11-13,27-28H,4,7-10H2,1-2H3,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc(Nc2ccccc2)c3nc[nH]c13
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.894 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.378
- 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 · 26731782