Molecule card · MolClass #37720
852054
852054: 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
- 852054Mitochondrial Fusion · compound_name
- MolClass ID
- 37720
- InChIKey
- Not recorded
- Canonical SMILES
- COC(=O)Cc4n[nH]c5OC(N)=C(C#N)C3(C(=O)N(Cc1ccccc1)c2ccccc23)c45
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc2c(OC=CC32[CH]N(c4ccccc43)Cc5ccccc5)[nH]1
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.
- 4263930#37480
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 134.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 441.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.082
- 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 · 852054