Molecule card · MolClass #41150
17403186
17403186: 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
- 17403186Mitochondrial Fusion · compound_name
- MolClass ID
- 41150
- InChIKey
- HSEXYYPDDSBVPA-UHFFFAOYSA-N
- Canonical SMILES
- Cc2c(c(nn2(CC(=O)NCc1cccs1))[N+](=O)[O-])Br
- Standard InChI
- InChI=1S/C11H11BrN4O3S/c1-7-10(12)11(16(18)19)14-15(7)6-9(17)13-5-8-3-2-4-20-8/h2-4H,5-6H2,1H3,(H,13,17)
- Stored Murcko scaffold
- n1cccn1C[CH]NCc2sccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.2 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.747
- 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 · 17403186