Molecule card · MolClass #23851
ZINC26771300
ZINC26771300: 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
- ZINC26771300Metabolite Likeness · compound_name
- MolClass ID
- 23851
- InChIKey
- OOCWAJRQYKPXDU-LBPRGKRZSA-N
- Canonical SMILES
- O=C(NC(Oc1ccc(cc1)Br)C(Cl)(Cl)Cl)c2cccs2
- Standard InChI
- InChI=1S/C13H9BrCl3NO2S/c14-8-3-5-9(6-4-8)20-12(13(15,16)17)18-11(19)10-2-1-7-21-10/h1-7,12H,(H,18,19)/t12-/m0/s1
- Stored Murcko scaffold
- O(c1ccccc1)CN[CH]c2sccc2
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
- 2
- 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
- 66.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 429.545 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.024
- 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 · ZINC26771300