Molecule card · MolClass #51619
14733131
14733131: 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
- 14733131Mitochondrial Fusion · compound_name
- MolClass ID
- 51619
- InChIKey
- YILGBDSKRAUSBG-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C3=C(c2ccc(cc2S3(=O))OC)Sc4ccc(F)cc4
- Standard InChI
- InChI=1S/C22H17FO3S2/c1-25-16-7-3-14(4-8-16)22-21(27-18-10-5-15(23)6-11-18)19-12-9-17(26-2)13-20(19)28(22)24/h3-13H,1-2H3
- Stored Murcko scaffold
- S(c1ccccc1)c2c(sc3ccccc32)-c4ccccc4
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.
- 14729891#51719
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.474
- 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 · 14733131