Molecule card · MolClass #38247
856616
856616: 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
- 856616Mitochondrial Fusion · compound_name
- MolClass ID
- 38247
- InChIKey
- Not recorded
- Canonical SMILES
- Cc1cc(C)c(C#N)c(n1)SCc3n[nH]c4OC(N)=C(C#N)C(c2ccccc2)c34
- Standard InChI
- null
- Stored Murcko scaffold
- n1ccccc1SCc2n[nH]c3OC=CC(c4ccccc4)c23
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.
- 14728206#36129
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
- 149.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.812
- 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 · 856616