Molecule card · MolClass #26716
864259
864259: 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
- 864259Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26716
- InChIKey
- GPSGKGKSRSXIED-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CCn3cnc2c(nc1cccc(c12)Cl)c3(O)
- Standard InChI
- InChI=1S/C15H16ClN3O/c1-9(2)6-7-19-8-17-13-12-10(16)4-3-5-11(12)18-14(13)15(19)20/h3-5,8-9,20H,6-7H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]cc-2nc3ccccc3c12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.593
- 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 · 864259