Molecule card · MolClass #25934
4240665
4240665: 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
- 4240665Antifungal Pump Inhibitors · compound_name4240665Mitochondrial Fusion · compound_name
- MolClass ID
- 25934
- InChIKey
- OAXIKPHHQBZTRO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)n2nnnc2(c1(C#N))
- Standard InChI
- InChI=1S/C8H7N5/c1-5-3-6(2)13-8(7(5)4-9)10-11-12-13/h3H,1-2H3
- Stored Murcko scaffold
- n1nc2ccccn2n1
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.
- 2061290#14729
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 173.175 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.027
- 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 · 4240665
Mitochondrial Fusion
Dataset #19 · 4240665