Molecule card · MolClass #48389
866081
866081: 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
- 866081Mitochondrial Fusion · compound_name
- MolClass ID
- 48389
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(cc1)C2=CC(=O)Oc3c(C)c(ccc23)OCc4nn[nH]n4
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)COc2ccc3c(O[CH]C=C3c4ccccc4)c2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.909
- 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 · 866081