Molecule card · MolClass #45140
17504481
17504481: 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
- 17504481Mitochondrial Fusion · compound_name
- MolClass ID
- 45140
- InChIKey
- Not recorded
- Canonical SMILES
- Cc4nn(c1ccccc1)c(O)c4(C=Nc2ccc3[nH]c(O)nc3(c2))
- Standard InChI
- null
- Stored Murcko scaffold
- n1c[nH]c2ccc(N=Cc3cnn(c3)-c4ccccc4)cc12
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.083
- 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 · 17504481