Molecule card · MolClass #23435
ZINC26343420
ZINC26343420: 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
- ZINC26343420Metabolite Likeness · compound_name
- MolClass ID
- 23435
- InChIKey
- ZQTFQJJSTWIPHD-ZHACJKMWSA-N
- Canonical SMILES
- Cc1ccc(OCC(F)(F)F)c(c1)NC(=O)CN(C)S(=O)(=O)C=Cc2ccccc2
- Standard InChI
- InChI=1S/C20H21F3N2O4S/c1-15-8-9-18(29-14-20(21,22)23)17(12-15)24-19(26)13-25(2)30(27,28)11-10-16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,24,26)/b11-10+
- Stored Murcko scaffold
- S(C=Cc1ccccc1)NC[CH]Nc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 442.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.227
- 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 · ZINC26343420