Molecule card · MolClass #46056
4259006
4259006: 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
- 4259006Mitochondrial Fusion · compound_name
- MolClass ID
- 46056
- InChIKey
- ZGAIDNXUKOFYBJ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1nc(cs1)CSc2ncn(n2)c3ccccc3
- Standard InChI
- InChI=1S/C12H11N5S2/c13-11-15-9(6-18-11)7-19-12-14-8-17(16-12)10-4-2-1-3-5-10/h1-6,8H,7H2,(H2,13,15)
- Stored Murcko scaffold
- n1cn(nc1SCc2ncsc2)-c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 123.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.382 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.896
- 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 · 4259006