Molecule card · MolClass #19409

262

262: 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: 19409
InChIKey: WPGWRMRTZRSQDZ-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2S(=O)(=O)c3ccccc3)OCCCON=C(N)N
Standard InChI: InChI=1S/C23H25N3O7S2/c1-17-14-18(31-12-7-13-32-26-23(24)25)16-19(15-17)33-35(29,30)22-11-6-5-10-21(22)34(27,28)20-8-3-2-4-9-20/h2-6,8-11,14-16H,7,12-13H2,1H3,(H4,24,25,26)
Stored Murcko scaffold: O(Sc1ccccc1Sc2ccccc2)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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 177.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.594 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.41; 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 · 262