Molecule card · MolClass #41709
22412811
22412811: 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
- 22412811Mitochondrial Fusion · compound_name
- MolClass ID
- 41709
- InChIKey
- YXIYBCGMIIPAHZ-WOJGMQOQSA-N
- Canonical SMILES
- COc3cc(C=Nn2nnnc2(Nc1ccccc1))cc(OC)c3(OC)
- Standard InChI
- InChI=1S/C17H18N6O3/c1-24-14-9-12(10-15(25-2)16(14)26-3)11-18-23-17(20-21-22-23)19-13-7-5-4-6-8-13/h4-11H,1-3H3,(H,19,20,22)/b18-11+
- Stored Murcko scaffold
- n1nc(Nc2ccccc2)n(n1)N=Cc3ccccc3
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.
- 14740608#40417
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.906
- 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 · 22412811