Molecule card · MolClass #23707
ZINC17730188
ZINC17730188: 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
- ZINC17730188Metabolite Likeness · compound_name
- MolClass ID
- 23707
- InChIKey
- SIISTSQSNQSLSX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc1cccc(F)c1(F))C2(CCCC2)S(=O)(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C19H17BrF2O4S/c20-14-6-8-15(9-7-14)27(24,25)19(10-1-2-11-19)18(23)26-12-13-4-3-5-16(21)17(13)22/h3-9H,1-2,10-12H2
- Stored Murcko scaffold
- O([CH]C1(Sc2ccccc2)CCCC1)Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.681
- 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.
Metabolite Likeness
Dataset #15 · ZINC17730188