Molecule card · MolClass #32539
24821852
24821852: 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
- 24821852Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32539
- InChIKey
- OVHWPPLFYVJFGT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(N1CC(C)OC(C)C1)n3cc(nc3(n2))c4ccccc4
- Standard InChI
- InChI=1S/C19H22N4O/c1-13-9-18(22-10-14(2)24-15(3)11-22)23-12-17(21-19(23)20-13)16-7-5-4-6-8-16/h4-9,12,14-15H,10-11H2,1-3H3
- Stored Murcko scaffold
- n1ccc(n2cc(nc12)-c3ccccc3)N4CCOCC4
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
- 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
- 42.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.188
- 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 · 24821852