Molecule card · MolClass #50093
22406419
22406419: 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
- 22406419Mitochondrial Fusion · compound_name
- MolClass ID
- 50093
- InChIKey
- LPJPUSLJGXUAPS-KOEQRZSOSA-N
- Canonical SMILES
- CC(=NNC(=O)COc1ccc(cc1)C(C)(C)C)c2ccc(cc2)n3ccnc3
- Standard InChI
- InChI=1S/C23H26N4O2/c1-17(18-5-9-20(10-6-18)27-14-13-24-16-27)25-26-22(28)15-29-21-11-7-19(8-12-21)23(2,3)4/h5-14,16H,15H2,1-4H3,(H,26,28)/b25-17+
- Stored Murcko scaffold
- n1ccn(c1)-c2ccc(C=NN[CH]COc3ccccc3)cc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.484
- 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 · 22406419