Molecule card · MolClass #43846
859956
859956: 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
- 859956Mitochondrial Fusion · compound_name
- MolClass ID
- 43846
- InChIKey
- UYRLQEXRXVDMQL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2C=C(C=C(C2(=O))Br)C(=O)OC
- Standard InChI
- InChI=1S/C14H12BrNO4/c1-19-11-5-3-10(4-6-11)16-8-9(14(18)20-2)7-12(15)13(16)17/h3-8H,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=CC=C[CH]2
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.
- 14741093#32312
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.117
- 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 · 859956