Molecule card · MolClass #22292

3925

3925: 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: 22292
InChIKey: UJAHGQNPIDGRIP-WCSIJFPASA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CN3C(=O)COc2cc(ccc23)NC(=O)C(Cc4ccccc4)C(=O)NC(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C31H31N5O8/c32-28(33)20-8-6-19(7-9-20)16-36-24-12-10-21(15-25(24)44-17-26(36)37)34-29(40)22(14-18-4-2-1-3-5-18)30(41)35-23(31(42)43)11-13-27(38)39/h1-10,12,15,22-23H,11,13-14,16-17H2,(H3,32,33)(H,34,40)(H,35,41)(H,38,39)(H,42,43)/t22?,23-/m0/s1
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
1737#20211
1747#20221
1749#20223
2062#20530
3561#21960

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 212.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 601.608 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.245; 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 · 3925