Molecule card · MolClass #18771

232

232: 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: 18771
InChIKey: LKDJLQOLTJSXLH-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c1ccccc1S(=O)(=O)Oc2cc(F)cc(c2)OCC3(CC3)CON=C(N)N
Standard InChI: InChI=1S/C19H22FN3O7S2/c1-31(24,25)16-4-2-3-5-17(16)32(26,27)30-15-9-13(20)8-14(10-15)28-11-19(6-7-19)12-29-23-18(21)22/h2-5,8-10H,6-7,11-12H2,1H3,(H4,21,22,23)
Stored Murcko scaffold: O(Sc1ccccc1)c2cccc(OCC3CC3)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.

248#18764
4788#23116
1176#23404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.525 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.033; 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 · 232