Molecule card · MolClass #47638
4259576
4259576: 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
- 4259576Mitochondrial Fusion · compound_name
- MolClass ID
- 47638
- InChIKey
- XSMRLKCJBGUGPO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(C)n(n1)C(=O)N(c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C17H16N4O/c1-13-18-14(2)21(19-13)17(22)20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12H,1-2H3
- Stored Murcko scaffold
- n1cnn(c1)[CH]N(c2ccccc2)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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.202
- 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 · 4259576