Molecule card · MolClass #40376
22406568
22406568: 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
- 22406568Mitochondrial Fusion · compound_name
- MolClass ID
- 40376
- InChIKey
- QRZLLWWAWLALDP-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C2CC(=Nc3nc(cn23)c4ccccc4)c5ccccc5
- Standard InChI
- InChI=1S/C26H24N4/c1-29(2)22-15-13-21(14-16-22)25-17-23(19-9-5-3-6-10-19)27-26-28-24(18-30(25)26)20-11-7-4-8-12-20/h3-16,18,25H,17H2,1-2H3
- Stored Murcko scaffold
- n1c2N=C(c3ccccc3)CC(c4ccccc4)n2cc1-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.
- 22404925#41207
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.087
- 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 · 22406568