Molecule card · MolClass #35979
865537
865537: 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
- 865537Mitochondrial Fusion · compound_name
- MolClass ID
- 35979
- InChIKey
- WBPXHPJYPAAUDP-UHFFFAOYSA-N
- Canonical SMILES
- CCSc3nc4N=C1CCCC(O)=C1C(c2cccc(F)c2)n4(n3)
- Standard InChI
- InChI=1S/C17H17FN4OS/c1-2-24-17-20-16-19-12-7-4-8-13(23)14(12)15(22(16)21-17)10-5-3-6-11(18)9-10/h3,5-6,9,15,23H,2,4,7-8H2,1H3
- Stored Murcko scaffold
- n1cnn2c1N=C3C(=CCCC3)C2c4ccccc4
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
- 4
- 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
- 88.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.064
- 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 · 865537