Molecule card · MolClass #43060
22406943
22406943: 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
- 22406943Mitochondrial Fusion · compound_name
- MolClass ID
- 43060
- InChIKey
- AUJIZOSZNXPDIY-CMDGGOBGSA-N
- Canonical SMILES
- COc4cc(C=Cc1nnc2c3ccccc3(ncn12))cc(OC)c4(OC)
- Standard InChI
- InChI=1S/C20H18N4O3/c1-25-16-10-13(11-17(26-2)19(16)27-3)8-9-18-22-23-20-14-6-4-5-7-15(14)21-12-24(18)20/h4-12H,1-3H3/b9-8+
- Stored Murcko scaffold
- n1nc2c3ccccc3ncn2c1C=Cc4ccccc4
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.
- 22407214#33017
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.788
- 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 · 22406943