Molecule card · MolClass #50428
17512881
17512881: 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
- 17512881Mitochondrial Fusion · compound_name
- MolClass ID
- 50428
- InChIKey
- JKJLHGBOKWUCPK-ODLFYWEKSA-N
- Canonical SMILES
- COc3ccccc3(C=NNc1cc(C)nc(n1)n2nc(C)cc2(C))
- Standard InChI
- InChI=1S/C18H20N6O/c1-12-10-17(21-18(20-12)24-14(3)9-13(2)23-24)22-19-11-15-7-5-6-8-16(15)25-4/h5-11H,1-4H3,(H,20,21,22)/b19-11-
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(ncc2)-n3nccc3
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.292
- 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 · 17512881