Structure of molecule 20746

Molecule card · MolClass #20746

2296

2296: 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
20746
InChIKey
CVEUGTDNSRXYGZ-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(cc(c1)OS(=O)(=O)c2ccccc2Cl)OCCCN=C(N)N
Standard InChI
InChI=1S/C17H20ClN3O4S/c1-12-9-13(24-8-4-7-21-17(19)20)11-14(10-12)25-26(22,23)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H4,19,20,21)
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
5
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
125.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
397.878 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.428
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 · 2296