Molecule card · MolClass #46338
7976437
7976437: 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
- 7976437Mitochondrial Fusion · compound_name
- MolClass ID
- 46338
- InChIKey
- LIYCQLSOUOZORW-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4c(C)nc(N3C(=O)C(O)=C(C(=O)c1ccc(C)o1)C3(c2ccc(F)cc2))s4
- Standard InChI
- InChI=1S/C22H17FN2O6S/c1-10-4-9-14(31-10)17(26)15-16(12-5-7-13(23)8-6-12)25(20(28)18(15)27)22-24-11(2)19(32-22)21(29)30-3/h4-9,16,27H,1-3H3
- Stored Murcko scaffold
- n1ccsc1N2[CH]C=C([CH]c3occc3)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.
- 852042#46554
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 138.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 456.446 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.796
- 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 · 7976437