Molecule card · MolClass #20211

1737

1737: 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: 20211
InChIKey: HUKHOHRSIYPIRS-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CN3C(=O)COc2cc(ccc23)NC(=O)C(Cc4ccccc4)C(=O)O
Standard InChI: InChI=1S/C26H24N4O5/c27-24(28)18-8-6-17(7-9-18)14-30-21-11-10-19(13-22(21)35-15-23(30)31)29-25(32)20(26(33)34)12-16-4-2-1-3-5-16/h1-11,13,20H,12,14-15H2,(H3,27,28)(H,29,32)(H,33,34)
Stored Murcko scaffold: O1c2cc(ccc2N([CH]C1)Cc3ccccc3)N[CH]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.

1736#20210
1747#20221
1749#20223
2062#20530
3561#21960
3925#22292

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.238; 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 · 1737