Molecule card · MolClass #45008
4250116
4250116: 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
- 4250116Mitochondrial Fusion · compound_name
- MolClass ID
- 45008
- InChIKey
- Not recorded
- Canonical SMILES
- Cc4n[nH]c(C)c4(CCc1nc2c3ccccc3(nc(n2(n1))SCC(N)=O))
- Standard InChI
- null
- Stored Murcko scaffold
- n1cc(c[nH]1)CCc2nc3c4ccccc4ncn3n2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.647
- 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 · 4250116