Molecule card · MolClass #19598

1109

1109: 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: 19598
InChIKey: FENSLQOSOHRYIW-UHFFFAOYSA-N
Canonical SMILES: C=CCN(Cc1cccs1)C(=O)c2cc(cc(c2)Cl)OCCCONC(N)=N
Standard InChI: InChI=1S/C19H23ClN4O3S/c1-2-6-24(13-17-5-3-9-28-17)18(25)14-10-15(20)12-16(11-14)26-7-4-8-27-23-19(21)22/h2-3,5,9-12H,1,4,6-8,13H2,(H4,21,22,23)
Stored Murcko scaffold: [N]([CH]c1ccccc1)Cc2sccc2

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.931 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.721; 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 · 1109