Molecule card · MolClass #36842
17387256
17387256: 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
- 17387256Mitochondrial Fusion · compound_name
- MolClass ID
- 36842
- InChIKey
- ZPIGNPRACDNTMC-FNORWQNLSA-N
- Canonical SMILES
- Cc2cccc(C=CC(=O)C=1C=C(C=CC(=O)C=1(O))Br)c2
- Standard InChI
- InChI=1S/C17H13BrO3/c1-11-3-2-4-12(9-11)5-7-15(19)14-10-13(18)6-8-16(20)17(14)21/h2-10H,1H3,(H,20,21)/b7-5+
- Stored Murcko scaffold
- C1=CC=CC(=C[CH]1)[CH]C=Cc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.141
- 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 · 17387256