Molecule card · MolClass #45163
22415447
22415447: 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
- 22415447Mitochondrial Fusion · compound_name
- MolClass ID
- 45163
- InChIKey
- RSQNVNFJLZQTQI-UHFFFAOYSA-N
- Canonical SMILES
- COCCNC=3c1ccccc1N(c2ccccc2)C(=O)C=3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H17N3O4/c1-25-12-11-19-16-14-9-5-6-10-15(14)20(13-7-3-2-4-8-13)18(22)17(16)21(23)24/h2-10,19H,11-12H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=Cc3ccccc32
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.
- 49647883#33649
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.807
- 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 · 22415447