Structure of molecule 22767

Molecule card · MolClass #22767

4420

4420: 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
22767
InChIKey
KYPUGWPJMVECQB-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc(NS(=O)(=O)c1ccccc1Cl)c(O)c3(CC(=O)NCc2ccnc(N)c2)
Standard InChI
InChI=1S/C21H21ClN4O4S/c1-13-6-7-17(26-31(29,30)18-5-3-2-4-16(18)22)21(28)15(13)11-20(27)25-12-14-8-9-24-19(23)10-14/h2-10,26,28H,11-12H2,1H3,(H2,23,24)(H,25,27)
Stored Murcko scaffold
n1ccc(cc1)CN[CH]Cc2cccc(c2)NSc3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
142.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
460.936 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.383
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 · 4420