Molecule card · MolClass #44212
24818047
24818047: 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
- 24818047Mitochondrial Fusion · compound_name
- MolClass ID
- 44212
- InChIKey
- Not recorded
- Canonical SMILES
- COc2ccc3[nH]cc(CCN1C=CC(=O)C(C)=C1(C))c3(c2)
- Standard InChI
- null
- Stored Murcko scaffold
- [CH]1C=CN(C=C1)CCc2c[nH]c3ccccc32
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.
- 24820731#41118
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.045
- 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 · 24818047