Molecule card · MolClass #52090
4257739
4257739: 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
- 4257739Mitochondrial Fusion · compound_name
- MolClass ID
- 52090
- InChIKey
- DXBOJNVOVMQNHR-BQYQJAHWSA-N
- Canonical SMILES
- CN3C(=O)C(C(=O)c1ccc(cc1)Br)=C(C=CN2CCOCC2)N(C)C3(=O)
- Standard InChI
- InChI=1S/C19H20BrN3O4/c1-21-15(7-8-23-9-11-27-12-10-23)16(18(25)22(2)19(21)26)17(24)13-3-5-14(20)6-4-13/h3-8H,9-12H2,1-2H3/b8-7+
- Stored Murcko scaffold
- n1cnc(C=CN2CCOCC2)c(c1)[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.284 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.205
- 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 · 4257739