Molecule card · MolClass #39424
3714156
3714156: 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
- 3714156Mitochondrial Fusion · compound_name
- MolClass ID
- 39424
- InChIKey
- KJZOLVWHUCVZNE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2nc(nc(O)c2(c1))C(C#N)C(=O)c3nc(ncc3Cl)SC
- Standard InChI
- InChI=1S/C18H14ClN5O2S/c1-8-4-9(2)13-10(5-8)17(26)24-16(22-13)11(6-20)15(25)14-12(19)7-21-18(23-14)27-3/h4-5,7,11H,1-3H3,(H,22,24,26)
- Stored Murcko scaffold
- n1cnc(cc1)[CH]Cc2ncc3ccccc3n2
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
- 7
- 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
- 137.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.856 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.263
- 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 · 3714156