Molecule card · MolClass #49995
22409718
22409718: 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
- 22409718Mitochondrial Fusion · compound_name
- MolClass ID
- 49995
- InChIKey
- AGWZYGJLFCPJMD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)NC(=O)NC(=O)COC(=O)Cc2coc3ccc1ccccc1c23
- Standard InChI
- InChI=1S/C21H22N2O5/c1-21(2,3)23-20(26)22-17(24)12-28-18(25)10-14-11-27-16-9-8-13-6-4-5-7-15(13)19(14)16/h4-9,11H,10,12H2,1-3H3,(H2,22,23,24,26)
- Stored Murcko scaffold
- o1ccc2c1ccc3ccccc32
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.
- 75965-74-1#8568
- 101688-02-2#9071
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.596
- 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 · 22409718