Molecule card · MolClass #42979
14733438
14733438: 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
- 14733438Mitochondrial Fusion · compound_name
- MolClass ID
- 42979
- InChIKey
- SOIAWOQSOUAHMP-XNTDXEJSSA-N
- Canonical SMILES
- CCOC(=O)C1=C(OC(=C(C(=O)OC)C(F)(F)F)S1)c2ccccc2
- Standard InChI
- InChI=1S/C16H13F3O5S/c1-3-23-14(21)12-11(9-7-5-4-6-8-9)24-15(25-12)10(13(20)22-2)16(17,18)19/h4-8H,3H2,1-2H3/b15-10+
- Stored Murcko scaffold
- O1[CH]SC=C1c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 374.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.057
- 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 · 14733438