Molecule card · MolClass #46845
24821297
24821297: 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
- 24821297Mitochondrial Fusion · compound_name
- MolClass ID
- 46845
- InChIKey
- JMASKBYZKHSYNU-AWQFTUOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=NNC(=O)c2cn(cn2)c3cccc(C)n3
- Standard InChI
- InChI=1S/C18H17N5O3/c1-12-4-3-5-17(21-12)23-10-14(19-11-23)18(25)22-20-9-13-6-7-15(24)16(8-13)26-2/h3-11,24H,1-2H3,(H,22,25)/b20-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2ncn(c2)-c3ncccc3
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
- 101.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.16
- 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 · 24821297