Molecule card · MolClass #45960
24811173
24811173: 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
- 24811173Mitochondrial Fusion · compound_name
- MolClass ID
- 45960
- InChIKey
- WVFLKLSUIIRZCW-WTKPLQERSA-N
- Canonical SMILES
- COc1c(cc(cc1Br)Br)C=C2C(=O)N=C(N)N2(C)
- Standard InChI
- InChI=1S/C12H11Br2N3O2/c1-17-9(11(18)16-12(17)15)4-6-3-7(13)5-8(14)10(6)19-2/h3-5H,1-2H3,(H2,15,16,18)/b9-4-
- Stored Murcko scaffold
- N1=CNC([CH]1)=Cc2ccccc2
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.
- 14745032#45663
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.042 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.778
- 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 · 24811173