Molecule card · MolClass #23508
ZINC13947280
ZINC13947280: 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
- ZINC13947280Metabolite Likeness · compound_name
- MolClass ID
- 23508
- InChIKey
- LBULWYZDWYWSLQ-AWEZNQCLSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)S(=O)(=O)N3C(C)CCc2cc(F)ccc23
- Standard InChI
- InChI=1S/C18H20FNO2S/c1-12-4-9-18(13(2)10-12)23(21,22)20-14(3)5-6-15-11-16(19)7-8-17(15)20/h4,7-11,14H,5-6H2,1-3H3/t14-/m0/s1
- Stored Murcko scaffold
- S(c1ccccc1)N2c3ccccc3CCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.422 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.886
- 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 · ZINC13947280