Molecule card · MolClass #49496
24796520
24796520: 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
- 24796520Mitochondrial Fusion · compound_name
- MolClass ID
- 49496
- InChIKey
- SNFJCWMPBJWSMM-UHFFFAOYSA-N
- Canonical SMILES
- Cn3nnc(NC(NC(=O)c1ccc(o1)c2ccc(cc2)Br)=S)n3
- Standard InChI
- InChI=1S/C14H11BrN6O2S/c1-21-19-13(18-20-21)17-14(24)16-12(22)11-7-6-10(23-11)8-2-4-9(15)5-3-8/h2-7H,1H3,(H2,16,17,19,22,24)
- Stored Murcko scaffold
- n1nc(n[nH]1)N[CH]N[CH]c2oc(cc2)-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.
- 17432083#33978
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 129.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 24796520