Molecule card · MolClass #50157
22405137
22405137: 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
- 22405137Mitochondrial Fusion · compound_name
- MolClass ID
- 50157
- InChIKey
- KWHDWTHKORZLON-UHFFFAOYSA-N
- Canonical SMILES
- C1CCN(CC1)c3nc(nnc3(c2ccc(cc2)Cl))c4ccco4
- Standard InChI
- InChI=1S/C18H17ClN4O/c19-14-8-6-13(7-9-14)16-18(23-10-2-1-3-11-23)20-17(22-21-16)15-5-4-12-24-15/h4-9,12H,1-3,10-11H2
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c(nc1-c3occc3)N4CCCCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.807 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.2
- 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 · 22405137