Molecule card · MolClass #30794
24819788
24819788: 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
- 24819788Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30794
- InChIKey
- BHGVTJFROQCXLB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc(n1)C(C)C)N2CC(C)OC(C)C2
- Standard InChI
- InChI=1S/C14H23N3O/c1-9(2)14-15-10(3)6-13(16-14)17-7-11(4)18-12(5)8-17/h6,9,11-12H,7-8H2,1-5H3
- Stored Murcko scaffold
- n1cnc(cc1)N2CCOCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.482
- 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 · 24819788