Molecule card · MolClass #37153
4261059
4261059: 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
- 4261059Mitochondrial Fusion · compound_name
- MolClass ID
- 37153
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1ccc(cc1)SCc3n[nH]c4OC(N)=C(C#N)C2(CCSCC2)c34
- Standard InChI
- null
- Stored Murcko scaffold
- n1[nH]c2OC=CC3(c2c1CSc4ccccc4)CCSCC3
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.
- 4261059#28662
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.521 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.825
- 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 · 4261059