Molecule card · MolClass #45513
22415598
22415598: 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
- 22415598Mitochondrial Fusion · compound_name
- MolClass ID
- 45513
- InChIKey
- DZEVYBQGKVRDEG-VAWYXSNFSA-N
- Canonical SMILES
- Nc2nc(NC(=O)C=Cc1ccccc1)nn2c3ccccc3
- Standard InChI
- InChI=1S/C17H15N5O/c18-16-20-17(21-22(16)14-9-5-2-6-10-14)19-15(23)12-11-13-7-3-1-4-8-13/h1-12H,(H3,18,19,20,21,23)/b12-11+
- Stored Murcko scaffold
- n1cn(nc1N[CH]C=Cc2ccccc2)-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.
- 22416333#48692
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.707
- 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 · 22415598