Molecule card · MolClass #46594
14735626
14735626: 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
- 14735626Mitochondrial Fusion · compound_name
- MolClass ID
- 46594
- InChIKey
- XCYLAXHMFOVCPK-UHFFFAOYSA-N
- Canonical SMILES
- CCCCNC(=O)CSc2nc3nnc(C)c3(c(N)n2(c1cccc(c1(C))Cl))
- Standard InChI
- InChI=1S/C19H23ClN6OS/c1-4-5-9-22-15(27)10-28-19-23-18-16(12(3)24-25-18)17(21)26(19)14-8-6-7-13(20)11(14)2/h6-8H,4-5,9-10,21H2,1-3H3,(H,22,27)
- Stored Murcko scaffold
- n1nc-2ncn(cc2c1)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.945 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.635
- 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 · 14735626