Molecule card · MolClass #22529

4175

4175: 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: 22529
InChIKey: JJFACIIELWXJCG-UHFFFAOYSA-N
Canonical SMILES: CCn3c(Cc1ccc(cc1)C(=N)N)nc2cc(ccc23)NS(=O)(=O)c4ccccc4
Standard InChI: InChI=1S/C23H23N5O2S/c1-2-28-21-13-12-18(27-31(29,30)19-6-4-3-5-7-19)15-20(21)26-22(28)14-16-8-10-17(11-9-16)23(24)25/h3-13,15,27H,2,14H2,1H3,(H3,24,25)
Stored Murcko scaffold: n1c2cc(ccc2[nH]c1Cc3ccccc3)NSc4ccccc4

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.

426#18939
444#18957
470#18983
2334#20783
4177#22531
4466#22810

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.528 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.112; 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 · 4175