Molecule card · MolClass #37400
17386655
17386655: 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
- 17386655Mitochondrial Fusion · compound_name
- MolClass ID
- 37400
- InChIKey
- WQJHCJRBEYRRKP-XVNBXDOJSA-N
- Canonical SMILES
- CCN=C3C=CC(=CC(C(=O)C=Cc1ccc2OCOc2(c1))=C3(O))Br
- Standard InChI
- InChI=1S/C19H16BrNO4/c1-2-21-15-6-5-13(20)10-14(19(15)23)16(22)7-3-12-4-8-17-18(9-12)25-11-24-17/h3-10H,2,11H2,1H3,(H,21,23)/b7-3+
- Stored Murcko scaffold
- O1c2ccc(C=C[CH]C3=C[CH]C=CC=C3)cc2OC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.239 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.395
- 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 · 17386655