Molecule card · MolClass #45232
22414026
22414026: 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
- 22414026Mitochondrial Fusion · compound_name
- MolClass ID
- 45232
- InChIKey
- Not recorded
- Canonical SMILES
- C=CCOc3c(cc(CNc1ccc2[nH]c(O)nc2(c1))cc3Cl)OC
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2ccc(cc12)NCc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.558
- 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 · 22414026