Molecule card · MolClass #45303
22409802
22409802: 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
- 22409802Mitochondrial Fusion · compound_name
- MolClass ID
- 45303
- InChIKey
- XZOWQHLODLVFMU-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(C(=O)c1cccc(c1)[N+](=O)[O-])c3ccccn3(c2(CCC#N))
- Standard InChI
- InChI=1S/C19H15N3O3/c1-13-16(9-5-10-20)21-11-3-2-8-17(21)18(13)19(23)14-6-4-7-15(12-14)22(24)25/h2-4,6-8,11-12H,5,9H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]c2ccn3ccccc23
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.341 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 · 22409802