Molecule card · MolClass #52159
4247473
4247473: 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
- 4247473Mitochondrial Fusion · compound_name
- MolClass ID
- 52159
- InChIKey
- WEMJSDFAPHPUEV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)Cl)N2CCN(CC2)c4ccc5nnc(c3ccc(F)cc3)n5(n4)
- Standard InChI
- InChI=1S/C22H19ClFN7O/c23-16-3-7-18(8-4-16)25-22(32)30-13-11-29(12-14-30)20-10-9-19-26-27-21(31(19)28-20)15-1-5-17(24)6-2-15/h1-10H,11-14H2,(H,25,32)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3nc(ccc13)N4CCN([CH]Nc5ccccc5)CC4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.885 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.373
- 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 · 4247473