Molecule card · MolClass #47131
17512311
17512311: 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
- 17512311Mitochondrial Fusion · compound_name
- MolClass ID
- 47131
- InChIKey
- NVQGTACPBQTPCM-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc4c(c1)nc(SCc3nc2ccccn2c3Br)s4
- Standard InChI
- InChI=1S/C15H9BrN4O2S2/c16-14-11(17-13-3-1-2-6-19(13)14)8-23-15-18-10-7-9(20(21)22)4-5-12(10)24-15/h1-7H,8H2
- Stored Murcko scaffold
- n1c(sc2ccccc12)SCc3nc4ccccn4c3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 126.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.441
- 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 · 17512311