Molecule card · MolClass #23110

4782

4782: 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: 23110
InChIKey: FWIOVABIUXBCRZ-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(c1ccccc1)c2cccc(c2)OCCNc3ccncc3
Standard InChI: InChI=1S/C19H18N2O3S/c22-25(23,18-6-2-1-3-7-18)19-8-4-5-17(15-19)24-14-13-21-16-9-11-20-12-10-16/h1-12,15H,13-14H2,(H,20,21)
Stored Murcko scaffold: n1ccc(cc1)NCCOc2cccc(Sc3ccccc3)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.

140#18656
151#18667

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.117; 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 · 4782