Molecule card · MolClass #38255
4242271
4242271: 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
- 4242271Mitochondrial Fusion · compound_name
- MolClass ID
- 38255
- InChIKey
- Not recorded
- Canonical SMILES
- COc1ccc(c(OC)c1(OC))C4C(C#N)=C(N)Oc3[nH]nc(c2ccccn2)c34
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1-c2n[nH]c3OC=CC(c4ccccc4)c23
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.
- 14732933#36680
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.53
- 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 · 4242271