Structure of molecule 22685

Molecule card · MolClass #22685

4335

4335: 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
22685
InChIKey
LQHHSVYXFHXLBH-GEVRCRHISA-N
Canonical SMILES
Cc1cc(cc(c1)OS(=O)(=O)c2cccc(c2Cl)Cl)OCCC=NN=C(N)N
Standard InChI
InChI=1S/C17H18Cl2N4O4S/c1-11-8-12(26-7-3-6-22-23-17(20)21)10-13(9-11)27-28(24,25)15-5-2-4-14(18)16(15)19/h2,4-6,8-10H,3,7H2,1H3,(H4,20,21,23)/b22-6+
Stored Murcko scaffold
O(Sc1ccccc1)c2ccccc2

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.

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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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
137.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.322 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.948
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 · 4335