Molecule card · MolClass #42689
14728083
14728083: 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
- 14728083Mitochondrial Fusion · compound_name
- MolClass ID
- 42689
- InChIKey
- CJVYTORHCUQKCG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(N)n(n1)c4ncnc2c4(c(cs2)c3ccc(cc3)Cl)
- Standard InChI
- InChI=1S/C16H12ClN5S/c1-9-6-13(18)22(21-9)15-14-12(7-23-16(14)20-8-19-15)10-2-4-11(17)5-3-10/h2-8H,18H2,1H3
- Stored Murcko scaffold
- n1cnc(c2c1scc2-c3ccccc3)-n4nccc4
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
- 4
- 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
- 97.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.82 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.798
- 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 · 14728083