Structure of molecule 18775

Molecule card · MolClass #18775

260

260: 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
18775
InChIKey
DQRZUOURYRLPFC-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(cc(c1)OS(=O)(=O)c2ccc(cc2S(C)(=O)=O)S(C)(=O)=O)OCCCON=C(N)N
Standard InChI
InChI=1S/C19H25N3O9S3/c1-13-9-14(29-7-4-8-30-22-19(20)21)11-15(10-13)31-34(27,28)17-6-5-16(32(2,23)24)12-18(17)33(3,25)26/h5-6,9-12H,4,7-8H2,1-3H3,(H4,20,21,22)
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
11
CDK 2.12 · 2026-08-19
Topological polar surface area
219.65 Ų
CDK 2.12 · 2026-08-19
Molecular weight
535.616 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.478
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 · 260