Molecule card · MolClass #44848
22406270
22406270: 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
- 22406270Mitochondrial Fusion · compound_name
- MolClass ID
- 44848
- InChIKey
- YZZHNVFJPXZURZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C4c5c(C)nn(c2ccccc2)c5(NC(=O)N4(c3ccccc3))
- Standard InChI
- InChI=1S/C25H22N4O2/c1-17-22-23(18-13-15-21(31-2)16-14-18)28(19-9-5-3-6-10-19)25(30)26-24(22)29(27-17)20-11-7-4-8-12-20/h3-16,23H,1-2H3,(H,26,30)
- Stored Murcko scaffold
- n1cc2c(N[CH]N(c3ccccc3)C2c4ccccc4)n1-c5ccccc5
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.
- 22409903#46529
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.812
- 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 · 22406270