Molecule card · MolClass #47931
860244
860244: 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
- 860244Mitochondrial Fusion · compound_name
- MolClass ID
- 47931
- InChIKey
- UVJJXEIBCFESAO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CN2C(C)=C(C(=O)c1cccc(C)c12)Br
- Standard InChI
- InChI=1S/C15H16BrNO3/c1-4-20-12(18)8-17-10(3)13(16)15(19)11-7-5-6-9(2)14(11)17/h5-7H,4,8H2,1-3H3
- Stored Murcko scaffold
- c1ccc2NC=C[CH]c2c1
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
- 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
- 46.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.197 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.434
- 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 · 860244