Molecule card · MolClass #23440
ZINC07322023
ZINC07322023: 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
- ZINC07322023Metabolite Likeness · compound_name
- MolClass ID
- 23440
- InChIKey
- YRZKCCRIRRKLCY-UHFFFAOYSA-N
- Canonical SMILES
- NS(=O)(=O)c1ccc(cc1)OCCN2C=C(C=C(C2(=O))Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C14H12ClF3N2O4S/c15-12-7-9(14(16,17)18)8-20(13(12)21)5-6-24-10-1-3-11(4-2-10)25(19,22)23/h1-4,7-8H,5-6H2,(H2,19,22,23)
- Stored Murcko scaffold
- O(c1ccccc1)CCN2C=CC=C[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.771 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.672
- 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 · ZINC07322023