Molecule card · MolClass #45924
7978431
7978431: 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
- 7978431Mitochondrial Fusion · compound_name
- MolClass ID
- 45924
- InChIKey
- INYNKFRIKFSGJU-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(NC(=O)Nc1ccccc1Cl)SC(N2(C))=S
- Standard InChI
- InChI=1S/C12H12ClN3OS2/c1-7-10(19-12(18)16(7)2)15-11(17)14-9-6-4-3-5-8(9)13/h3-6H,1-2H3,(H2,14,15,17)
- Stored Murcko scaffold
- n1csc(c1)N[CH]Nc2ccccc2
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.
- 24787499#48028
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 101.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.829 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.703
- 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 · 7978431