Molecule card · MolClass #47026
856408
856408: 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
- 856408Mitochondrial Fusion · compound_name
- MolClass ID
- 47026
- InChIKey
- JGNRSHYEPOEDQE-YBFXNURJSA-N
- Canonical SMILES
- Cn3ncc(N=Cc1ccccc1(O))c3(C(=O)Nc2ccccc2)
- Standard InChI
- InChI=1S/C18H16N4O2/c1-22-17(18(24)21-14-8-3-2-4-9-14)15(12-20-22)19-11-13-7-5-6-10-16(13)23/h2-12,23H,1H3,(H,21,24)/b19-11+
- Stored Murcko scaffold
- n1cc(N=Cc2ccccc2)c([CH]Nc3ccccc3)[nH]1
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.
- 14741216#47114
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.854
- 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 · 856408