Molecule card · MolClass #32560
4240657
4240657: 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
- 4240657Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32560
- InChIKey
- OYBUYSYZXPMVOD-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CO)n2cnnc2(c1ccncc1)
- Standard InChI
- InChI=1S/C11H14N4O/c1-2-10(7-16)15-8-13-14-11(15)9-3-5-12-6-4-9/h3-6,8,10,16H,2,7H2,1H3
- Stored Murcko scaffold
- n1nc([nH]c1)-c2ccncc2
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.
- 14732668#35289
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.163
- 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 · 4240657