Molecule card · MolClass #37488
4257162
4257162: 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
- 4257162Mitochondrial Fusion · compound_name
- MolClass ID
- 37488
- InChIKey
- JTNAWMBIIDYPGB-UHFFFAOYSA-N
- Canonical SMILES
- FC(F)C(F)(F)C1=CC(=NCCN1)c2cccs2
- Standard InChI
- InChI=1S/C11H10F4N2S/c12-10(13)11(14,15)9-6-7(16-3-4-17-9)8-2-1-5-18-8/h1-2,5-6,10,17H,3-4H2
- Stored Murcko scaffold
- N1=C(C=CNCC1)c2sccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.226
- 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 · 4257162