Molecule card · MolClass #36455
857118
857118: 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
- 857118Mitochondrial Fusion · compound_name
- MolClass ID
- 36455
- InChIKey
- Not recorded
- Canonical SMILES
- Cc3cc2c(nc(C)nc2(c1cn[nH]c1))o3
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(c[nH]1)-c2ncnc3occc32
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.
- 857118#26521
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.224 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.768
- 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 · 857118