Structure of molecule 22859

Molecule card · MolClass #22859

4517

4517: 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
22859
InChIKey
QPJYBGJSWXOXED-ODCIPOBUSA-N
Canonical SMILES
Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2S(C)(=O)=O)OCCC=NN=C(N)N
Standard InChI
InChI=1S/C18H22N4O6S2/c1-13-10-14(27-9-5-8-21-22-18(19)20)12-15(11-13)28-30(25,26)17-7-4-3-6-16(17)29(2,23)24/h3-4,6-8,10-12H,5,9H2,1-2H3,(H4,19,20,22)/b21-8+
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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
180.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
454.523 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.225
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 · 4517