Molecule card · MolClass #22182

3809

3809: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 22182
InChIKey: PAPBSSCNXOKSCC-UHFFFAOYSA-N
Canonical SMILES: CN(c1ccccc1)S(=O)(=O)c2cc(cc(c2)Cl)OCCNc3ccncc3
Standard InChI: InChI=1S/C20H20ClN3O3S/c1-24(18-5-3-2-4-6-18)28(25,26)20-14-16(21)13-19(15-20)27-12-11-23-17-7-9-22-10-8-17/h2-10,13-15H,11-12H2,1H3,(H,22,23)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(SNc3ccccc3)c2

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.

164#18680

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.911 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.021; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 3809