Molecule card · MolClass #47611
17513030
17513030: 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
- 17513030Mitochondrial Fusion · compound_name
- MolClass ID
- 47611
- InChIKey
- LZCMVWMVDAPPAT-QBFSEMIESA-N
- Canonical SMILES
- COC(=O)C(=C2Oc1ccc(cc1S2)C(C)(C)C)C(F)(F)F
- Standard InChI
- InChI=1S/C15H15F3O3S/c1-14(2,3)8-5-6-9-10(7-8)22-13(21-9)11(12(19)20-4)15(16,17)18/h5-7H,1-4H3/b13-11-
- Stored Murcko scaffold
- O1[CH]Sc2ccccc12
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.
- 24825003#27536
- Oc1ccc2SC(=O)Oc2c1#151954
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.963
- 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 · 17513030