Molecule card · MolClass #44406
4257709
4257709: 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
- 4257709Mitochondrial Fusion · compound_name
- MolClass ID
- 44406
- InChIKey
- JDUOKNQNDMXZTA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(Nc1ccccc1)n(n2)C(=O)c3ccc(N)cc3
- Standard InChI
- InChI=1S/C17H16N4O/c1-12-11-16(19-15-5-3-2-4-6-15)21(20-12)17(22)13-7-9-14(18)10-8-13/h2-11,19H,18H2,1H3
- Stored Murcko scaffold
- n1ccc(Nc2ccccc2)n1[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.573
- 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.
Mitochondrial Fusion
Dataset #19 · 4257709