Molecule card · MolClass #23458
ZINC19535418
ZINC19535418: 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
- ZINC19535418Metabolite Likeness · compound_name
- MolClass ID
- 23458
- InChIKey
- SCAONHWMBQKGIL-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(CCn1nnc(n1)c2ccc(cc2)Br)c3cc(ccc3Cl)Cl
- Standard InChI
- InChI=1S/C15H11BrCl2N4O2S/c16-11-3-1-10(2-4-11)15-19-21-22(20-15)7-8-25(23,24)14-9-12(17)5-6-13(14)18/h1-6,9H,7-8H2
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)CCSc3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 462.149 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.588
- 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 · ZINC19535418