Molecule card · MolClass #46984
22415656
22415656: 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
- 22415656Mitochondrial Fusion · compound_name
- MolClass ID
- 46984
- InChIKey
- ADCHMPPQFIRJRA-OUKQBFOZSA-N
- Canonical SMILES
- CC(=O)Nc2nc(NC(=O)C=Cc1ccccc1)n(n2)c3ccccc3
- Standard InChI
- InChI=1S/C19H17N5O2/c1-14(25)20-18-22-19(24(23-18)16-10-6-3-7-11-16)21-17(26)13-12-15-8-4-2-5-9-15/h2-13H,1H3,(H2,20,21,22,23,25,26)/b13-12+
- Stored Murcko scaffold
- n1cnn(-c2ccccc2)c1N[CH]C=Cc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.778
- 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 · 22415656