Molecule card · MolClass #47904
14719079
14719079: 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
- 14719079Mitochondrial Fusion · compound_name
- MolClass ID
- 47904
- InChIKey
- ZNWYBEJPPWXGAJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)n2cnc(n2)SCc3cccc(c3)Cl
- Standard InChI
- InChI=1S/C15H12ClN3S/c16-13-6-4-5-12(9-13)10-20-15-17-11-19(18-15)14-7-2-1-3-8-14/h1-9,11H,10H2
- Stored Murcko scaffold
- n1cn(nc1SCc2ccccc2)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.795 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.439
- 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 · 14719079