Molecule card · MolClass #47658
17410614
17410614: 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
- 17410614Mitochondrial Fusion · compound_name
- MolClass ID
- 47658
- InChIKey
- Not recorded
- Canonical SMILES
- COc2cc(ccc2(Oc1ncccc1[N+](=O)[O-]))C=C(C#N)c3nc4ccccc4([nH]3)
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1Oc2ccc(cc2)C=Cc3nc4ccccc4[nH]3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 126.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.679
- 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 · 17410614