Molecule card · MolClass #37076
17386654
17386654: 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
- 17386654Mitochondrial Fusion · compound_name
- MolClass ID
- 37076
- InChIKey
- XKZOSKRQFRGZQG-SOFGYWHQSA-N
- Canonical SMILES
- O=C2C=CC(=CC(C(=O)C=Cc1ccccc1)=C2(O))Br
- Standard InChI
- InChI=1S/C16H11BrO3/c17-12-7-9-15(19)16(20)13(10-12)14(18)8-6-11-4-2-1-3-5-11/h1-10H,(H,19,20)/b8-6+
- 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
- 331.161 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.704
- 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 · 17386654