Molecule card · MolClass #37288
4246392
4246392: 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
- 4246392Mitochondrial Fusion · compound_name
- MolClass ID
- 37288
- InChIKey
- UWBBKSKQWRLGDY-UHFFFAOYSA-N
- Canonical SMILES
- O=C2Nc1c(cc(cc1Br)Br)C2(O)N3CCOCC3
- Standard InChI
- InChI=1S/C12H12Br2N2O3/c13-7-5-8-10(9(14)6-7)15-11(17)12(8,18)16-1-3-19-4-2-16/h5-6,18H,1-4H2,(H,15,17)
- Stored Murcko scaffold
- O1CCN(CC1)C2[CH]Nc3ccccc32
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.
- 24810687#27992
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.043 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.927
- 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 · 4246392