Molecule card · MolClass #52098
4257076
4257076: 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
- 4257076Mitochondrial Fusion · compound_name
- MolClass ID
- 52098
- InChIKey
- WHZAVWFYHFQBTH-UHFFFAOYSA-N
- Canonical SMILES
- O=C3NC(Nc2nc1ccccc1s2)(C(=O)N3C4CCCCC4)C(F)(F)F
- Standard InChI
- InChI=1S/C17H17F3N4O2S/c18-17(19,20)16(22-14-21-11-8-4-5-9-12(11)27-14)13(25)24(15(26)23-16)10-6-2-1-3-7-10/h4-5,8-10H,1-3,6-7H2,(H,21,22)(H,23,26)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NC3[CH]N([CH]N3)C4CCCCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.404 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.229
- 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 · 4257076