Molecule card · MolClass #18783

268

268: 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: 18783
InChIKey: JKHFXJUXAQATEG-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccc3CCS(=O)(=O)c3(c2))OCCCON=C(N)N
Standard InChI: InChI=1S/C19H23N3O7S2/c1-13-9-15(27-6-2-7-28-22-19(20)21)11-16(10-13)29-31(25,26)17-4-3-14-5-8-30(23,24)18(14)12-17/h3-4,9-12H,2,5-8H2,1H3,(H4,20,21,22)
Stored Murcko scaffold: O(Sc1ccc2c(SCC2)c1)c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.535 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.738; 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 · 268