Molecule card · MolClass #46638
17505865
17505865: 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
- 17505865Mitochondrial Fusion · compound_name
- MolClass ID
- 46638
- InChIKey
- RMCMSUNNRIEBDG-YSURURNPSA-N
- Canonical SMILES
- COc4cccc(C=NNc3ncnc2c3(ncn2(Cc1ccccc1)))c4(O)
- Standard InChI
- InChI=1S/C20H18N6O2/c1-28-16-9-5-8-15(18(16)27)10-24-25-19-17-20(22-12-21-19)26(13-23-17)11-14-6-3-2-4-7-14/h2-10,12-13,27H,11H2,1H3,(H,21,22,25)/b24-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ncnc3c2ncn3Cc4ccccc4
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.054
- 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 · 17505865