Molecule card · MolClass #18680

164

164: 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: 18680
InChIKey: WMXDUMMKAXHXCU-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(Nc1ccccc1)c2cccc(c2)OCCNc3ccncc3
Standard InChI: InChI=1S/C19H19N3O3S/c23-26(24,22-17-5-2-1-3-6-17)19-8-4-7-18(15-19)25-14-13-21-16-9-11-20-12-10-16/h1-12,15,22H,13-14H2,(H,20,21)
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.

3809#22182

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.439 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.836; 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 · 164