Molecule card · MolClass #42853
17505799
17505799: 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
- 17505799Mitochondrial Fusion · compound_name
- MolClass ID
- 42853
- InChIKey
- Not recorded
- Canonical SMILES
- COc4cccc(C=Nn1c(nnc1S)c3[nH]nc2CCCc23)c4(O)
- Standard InChI
- null
- Stored Murcko scaffold
- n1nc(-c2[nH]nc3c2CCC3)n(N=Cc4ccccc4)c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.512
- 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 · 17505799