Molecule card · MolClass #23621
ZINC06145973
ZINC06145973: 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
- ZINC06145973Metabolite Likeness · compound_name
- MolClass ID
- 23621
- InChIKey
- LYTQEUVSGCVVGA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CS(=O)c1ccc(cc1[N+](=O)[O-])S(=O)(=O)C(F)(F)F)OCc2ccccc2
- Standard InChI
- InChI=1S/C16H12F3NO7S2/c17-16(18,19)29(25,26)12-6-7-14(13(8-12)20(22)23)28(24)10-15(21)27-9-11-4-2-1-3-5-11/h1-8H,9-10H2
- Stored Murcko scaffold
- O([CH]CSc1ccccc1)Cc2ccccc2
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.
- 24792940#46847
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 148.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.397 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.298
- 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 · ZINC06145973