Molecule card · MolClass #44961
24801466
24801466: 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
- 24801466Mitochondrial Fusion · compound_name
- MolClass ID
- 44961
- InChIKey
- JRDCUEPBCFIPLS-DTQAZKPQSA-N
- Canonical SMILES
- O=C(O)C(Cc1ccccc1)NC(=O)C(=Cc2ccco2)NC(=O)c3ccco3
- Standard InChI
- InChI=1S/C21H18N2O6/c24-19(23-17(21(26)27)12-14-6-2-1-3-7-14)16(13-15-8-4-10-28-15)22-20(25)18-9-5-11-29-18/h1-11,13,17H,12H2,(H,22,25)(H,23,24)(H,26,27)/b16-13+
- Stored Murcko scaffold
- o1cccc1[CH]NC([CH]NCCc2ccccc2)=Cc3occc3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 394.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.418
- 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 · 24801466