Molecule card · MolClass #39554
857879
857879: 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
- 857879Mitochondrial Fusion · compound_name
- MolClass ID
- 39554
- InChIKey
- OEKSPBCHKUPWRQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(C1CC(=O)NC(=C1(C#N))SC)s2
- Standard InChI
- InChI=1S/C12H12N2OS2/c1-7-3-4-10(17-7)8-5-11(15)14-12(16-2)9(8)6-13/h3-4,8H,5H2,1-2H3,(H,14,15)
- Stored Murcko scaffold
- s1cccc1C2C=CN[CH]C2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.429
- 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 · 857879