Molecule card · MolClass #46110
24786831
24786831: 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
- 24786831Mitochondrial Fusion · compound_name
- MolClass ID
- 46110
- InChIKey
- KDNCGVNFVYUVOF-JYRVWZFOSA-N
- Canonical SMILES
- Oc1ccc(cc1C(=O)NN=C2CCSC2)Br
- Standard InChI
- InChI=1S/C11H11BrN2O2S/c12-7-1-2-10(15)9(5-7)11(16)14-13-8-3-4-17-6-8/h1-2,5,15H,3-4,6H2,(H,14,16)/b13-8-
- Stored Murcko scaffold
- N(N[CH]c1ccccc1)=C2CSCC2
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.
- 24794950#46113
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.774
- 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 · 24786831