Molecule card · MolClass #26495
24821091
24821091: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24821091Antifungal Pump Inhibitors · compound_name24821091Mitochondrial Fusion · compound_name
- MolClass ID
- 26495
- InChIKey
- PVBKJFDXXZWLNX-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)Nc1cccn2ncnc12
- Standard InChI
- InChI=1S/C11H14N4O/c1-2-3-6-10(16)14-9-5-4-7-15-11(9)12-8-13-15/h4-5,7-8H,2-3,6H2,1H3,(H,14,16)
- Stored Murcko scaffold
- n1cnn2ccccc12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.368
- 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 · 24821091
Mitochondrial Fusion
Dataset #19 · 24821091