Molecule card · MolClass #20463

1992

1992: 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: 20463
InChIKey: KJDKNNNKRLAENJ-UHFFFAOYSA-N
Canonical SMILES: COc4cc(O)ccc4(CCC(c1ccc(O)cc1)c3cc(CCC(=O)c2ccc(O)cc2)c(cc3(O))OC)
Standard InChI: InChI=1S/C32H32O7/c1-38-31-18-26(35)14-7-22(31)8-15-27(20-3-10-24(33)11-4-20)28-17-23(32(39-2)19-30(28)37)9-16-29(36)21-5-12-25(34)13-6-21/h3-7,10-14,17-19,27,33-35,37H,8-9,15-16H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]CCc2cccc(c2)C(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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 528.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.786; 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 · 1992