Molecule card · MolClass #23449
ZINC17251266
ZINC17251266: 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
- ZINC17251266Metabolite Likeness · compound_name
- MolClass ID
- 23449
- InChIKey
- KSTLCHVIQPJDDT-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)([N-]c2nc3ccccc3(nc2(Nc1ccc(F)cc1(F))))c4ccc(cc4)Cl
- Standard InChI
- InChI=1S/C20H12ClF2N4O2S/c21-12-5-8-14(9-6-12)30(28,29)27-20-19(24-16-10-7-13(22)11-15(16)23)25-17-3-1-2-4-18(17)26-20/h1-11H,(H-,24,25,26,27)/q-1
- Stored Murcko scaffold
- n1c([N-]Sc2ccccc2)c(nc3ccccc13)Nc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 445.851 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.101
- 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 · ZINC17251266