Structure of molecule 18766

Molecule card · MolClass #18766

250

250: 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
18766
InChIKey
DHSRDOQTUZDZAQ-UHFFFAOYSA-N
Canonical SMILES
COc1cc(cc(c1)OS(=O)(=O)c2ccccc2S(C)(=O)=O)OCCCON=C(N)N
Standard InChI
InChI=1S/C18H23N3O8S2/c1-26-13-10-14(27-8-5-9-28-21-18(19)20)12-15(11-13)29-31(24,25)17-7-4-3-6-16(17)30(2,22)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
186.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
473.523 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.435
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 · 250