Molecule card · MolClass #50281
17517045
17517045: 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
- 17517045Mitochondrial Fusion · compound_name
- MolClass ID
- 50281
- InChIKey
- ZQKIBSIMHCJQOG-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)NC(=O)C(OC(=O)c2ccc(O)cc2)c3ccccc3
- Standard InChI
- InChI=1S/C22H18ClNO4/c1-14-7-10-17(13-19(14)23)24-21(26)20(15-5-3-2-4-6-15)28-22(27)16-8-11-18(25)12-9-16/h2-13,20,25H,1H3,(H,24,26)
- Stored Murcko scaffold
- O([CH]c1ccccc1)C([CH]Nc2ccccc2)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.836 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.713
- 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 · 17517045