Molecule card · MolClass #43919
865895
865895: 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
- 865895Mitochondrial Fusion · compound_name
- MolClass ID
- 43919
- InChIKey
- PUTFPUBYQKOTCY-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN4C(=O)c2c(nc1N(CCn12)c3cccc(c3(C))Cl)N(C)C4(=O)
- Standard InChI
- InChI=1S/C18H18ClN5O2/c1-4-8-24-16(25)14-15(21(3)18(24)26)20-17-22(9-10-23(14)17)13-7-5-6-12(19)11(13)2/h4-7H,1,8-10H2,2-3H3
- Stored Murcko scaffold
- n1cnc2nc3N(c4ccccc4)CCn3c2c1
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
- 6
- 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
- 61.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.821 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.487
- 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 · 865895