Molecule card · MolClass #22819

4475

4475: 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: 22819
InChIKey: HNOQUENEJCPUEV-SAIUNTKASA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CC(NC(=O)C(Cc2ccc3ccccc3(c2))NC(=O)OCc4ccccc4)P(=O)(O)c5ccccc5
Standard InChI: InChI=1S/C36H35N4O5P/c37-34(38)29-19-15-25(16-20-29)23-33(46(43,44)31-13-5-2-6-14-31)40-35(41)32(39-36(42)45-24-26-9-3-1-4-10-26)22-27-17-18-28-11-7-8-12-30(28)21-27/h1-21,32-33H,22-24H2,(H3,37,38)(H,39,42)(H,40,41)(H,43,44)/t32-,33+/m1/s1
Stored Murcko scaffold: O([CH]NC([CH]NC(Pc1ccccc1)Cc2ccccc2)Cc3ccc4ccccc4c3)Cc5ccccc5

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.

3780#22155

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.662 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.078; 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 · 4475