Molecule card · MolClass #22456

4097

4097: 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: 22456
InChIKey: BEBILMUEQSTMNU-HMGWZPSWSA-N
Canonical SMILES: Oc1cc(cc(O)c1(O))C(=O)OCC3OC(O)C(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C3(O)
Standard InChI: InChI=1S/C20H20O14/c21-8-1-6(2-9(22)13(8)25)18(29)32-5-12-15(27)16(28)17(20(31)33-12)34-19(30)7-3-10(23)14(26)11(24)4-7/h1-4,12,15-17,20-28,31H,5H2/t12-,15-,16+,17-,20?/m1/s1
Stored Murcko scaffold: O([CH]c1ccccc1)CC2OCC(O[CH]c3ccccc3)CC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 243.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 484.365 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.942; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4097