Structure of molecule 22928

Molecule card · MolClass #22928

4588

4588: 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
22928
InChIKey
VJKKCVLVWDXUQG-GORDUTHDSA-N
Canonical SMILES
COc4cc(O)ccc4(CCC(c1ccc(O)cc1)c3c(O)cc(O)cc3(C=Cc2ccc(O)cc2))
Standard InChI
InChI=1S/C30H28O6/c1-36-29-18-25(33)14-8-21(29)9-15-27(20-6-12-24(32)13-7-20)30-22(16-26(34)17-28(30)35)5-2-19-3-10-23(31)11-4-19/h2-8,10-14,16-18,27,31-35H,9,15H2,1H3/b5-2+
Stored Murcko scaffold
c1ccc(cc1)C=Cc2ccccc2C(c3ccccc3)CCc4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
110.38 Ų
CDK 2.12 · 2026-08-19
Molecular weight
484.541 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.524
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 · 4588