Molecule card · MolClass #23116

4788

4788: 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: 23116
InChIKey: UZYYNOIVDJKGCG-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)c1ccccc1S(=O)(=O)Oc2cc(CO)cc(c2)OCC3(CC3)CON=C(N)N
Standard InChI: InChI=1S/C20H25N3O8S2/c1-32(25,26)17-4-2-3-5-18(17)33(27,28)31-16-9-14(11-24)8-15(10-16)29-12-20(6-7-20)13-30-23-19(21)22/h2-5,8-10,24H,6-7,11-13H2,1H3,(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
232#18771
1176#23404

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 197.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 499.561 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.061; 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 · 4788