Molecule card · MolClass #42860
24820628
24820628: 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
- 24820628Mitochondrial Fusion · compound_name
- MolClass ID
- 42860
- InChIKey
- QKZWTHHTYSWXLF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NNS(=O)(=O)c1ccc(F)cc1)C2CC(=NO2)c3cccnc3
- Standard InChI
- InChI=1S/C15H13FN4O4S/c16-11-3-5-12(6-4-11)25(22,23)20-18-15(21)14-8-13(19-24-14)10-2-1-7-17-9-10/h1-7,9,14,20H,8H2,(H,18,21)
- Stored Murcko scaffold
- n1cccc(c1)C2=NOC([CH]NNSc3ccccc3)C2
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
- 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
- 118.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.964
- 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 · 24820628