Molecule card · MolClass #36479
856600
856600: 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
- 856600Mitochondrial Fusion · compound_name
- MolClass ID
- 36479
- InChIKey
- JIMJVNSBQCIKRZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CC(=C(C#N)C(=O)N1)c2cccs2)c3cccs3
- Standard InChI
- InChI=1S/C15H12N2OS2/c1-15(13-5-3-7-20-13)8-10(12-4-2-6-19-12)11(9-16)14(18)17-15/h2-7H,8H2,1H3,(H,17,18)
- Stored Murcko scaffold
- s1cccc1C2=C[CH]NC(c3sccc3)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.
No other molecules currently have this stored scaffold.
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
- 109.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.401 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.188
- 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 · 856600