Molecule card · MolClass #52089
4257824
4257824: 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
- 4257824Mitochondrial Fusion · compound_name
- MolClass ID
- 52089
- InChIKey
- ZPPPJFXHLVGGCO-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)CN(C1)c4ncnc3c4(cnn3(Cc2ccc(cc2)Cl))
- Standard InChI
- InChI=1S/C19H22ClN5/c1-13-7-14(2)10-24(9-13)18-17-8-23-25(19(17)22-12-21-18)11-15-3-5-16(20)6-4-15/h3-6,8,12-14H,7,9-11H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2cnn(c12)Cc3ccccc3)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.
- 860747#52369
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
- 46.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.235
- 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 · 4257824