Molecule card · MolClass #47027
17415745
17415745: 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
- 17415745Mitochondrial Fusion · compound_name
- MolClass ID
- 47027
- InChIKey
- BVXVZTYLPOXTMU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1(C))S(=O)(=O)n3cnc2cc(ccc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H15N3O4S/c1-10-4-7-16(12(3)11(10)2)24(22,23)18-9-17-14-8-13(19(20)21)5-6-15(14)18/h4-9H,1-3H3
- Stored Murcko scaffold
- n1cn(Sc2ccccc2)c3ccccc13
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.66
- 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 · 17415745