Molecule card · MolClass #37756
24824490
24824490: 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
- 24824490Mitochondrial Fusion · compound_name
- MolClass ID
- 37756
- InChIKey
- IOFGWSSJNBZDLY-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(n1)n2cnc(c2)C(=O)NNS(=O)(=O)c3cccc(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H14F3N5O3S/c1-11-4-2-7-15(22-11)25-9-14(21-10-25)16(26)23-24-29(27,28)13-6-3-5-12(8-13)17(18,19)20/h2-10,24H,1H3,(H,23,26)
- Stored Murcko scaffold
- n1ccccc1-n2cnc([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.
- 24821296#37446
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.7
- 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 · 24824490