Molecule card · MolClass #47139
14741486
14741486: 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
- 14741486Mitochondrial Fusion · compound_name
- MolClass ID
- 47139
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)CC1=C(C)c2ccc(cc2(OC1(=O)))OCc3nn[nH]n3
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(n[nH]1)COc2ccc3C=C[CH]Oc3c2
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.
- 26671116#29228
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 116.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.005
- 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 · 14741486