Molecule card · MolClass #51026
17411795
17411795: 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
- 17411795Mitochondrial Fusion · compound_name
- MolClass ID
- 51026
- InChIKey
- GJOQBJRUWFZOHT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2nc(nc(O)c2(C#N))c3ccccc3
- Standard InChI
- InChI=1S/C18H13N3O2/c1-23-14-9-7-12(8-10-14)16-15(11-19)18(22)21-17(20-16)13-5-3-2-4-6-13/h2-10H,1H3,(H,20,21,22)
- Stored Murcko scaffold
- n1ccc(nc1-c2ccccc2)-c3ccccc3
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.
- 14736219#33236
- 24818375#49214
- Cc1ccc(O)c(c1)c1cc(nc(n1)c1ccccc1)C(F)(F)C(F)F#151380
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.747
- 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 · 17411795