Molecule card · MolClass #20783

2334

2334: 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: 20783
InChIKey: HOJPBPGEDSEDDL-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)S(=O)(=O)Nc2ccc4c(c2)nc(Cc3ccc(cc3)C(=N)N)n4(C)
Standard InChI: InChI=1S/C24H25N5O4S/c1-29-20-10-8-17(28-34(30,31)22-14-18(32-2)9-11-21(22)33-3)13-19(20)27-23(29)12-15-4-6-16(7-5-15)24(25)26/h4-11,13-14,28H,12H2,1-3H3,(H3,25,26)
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
4175#22529
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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.553 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.519; 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 · 2334