Molecule card · MolClass #50574
17507180
17507180: 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
- 17507180Mitochondrial Fusion · compound_name
- MolClass ID
- 50574
- InChIKey
- RPAJLGIXQVWOSR-KEBDBYFISA-N
- Canonical SMILES
- Cc2cc(NN=Cc1ccc(O)c(C)c1(O))nc(n2)c3ccccc3(O)
- Standard InChI
- InChI=1S/C19H18N4O3/c1-11-9-17(22-19(21-11)14-5-3-4-6-16(14)25)23-20-10-13-7-8-15(24)12(2)18(13)26/h3-10,24-26H,1-2H3,(H,21,22,23)/b20-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2nc(ncc2)-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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.128
- 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 · 17507180