Molecule card · MolClass #22752

4404

4404: 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: 22752
InChIKey: WDTYFVSDCBXMMJ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)C(=O)Nc2ccc4c(c2)OC(Cc3ccc(cc3)C(=N)N)C(=O)N4(C)
Standard InChI: InChI=1S/C28H28N4O5/c1-32-22-13-12-20(31-26(33)21(28(35)36-2)14-17-6-4-3-5-7-17)16-23(22)37-24(27(32)34)15-18-8-10-19(11-9-18)25(29)30/h3-13,16,21,24H,14-15H2,1-2H3,(H3,29,30)(H,31,33)
Stored Murcko scaffold: [N]1[CH]C(Oc2cc(ccc12)N[CH]CCc3ccccc3)Cc4ccccc4

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.

5052#23368

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.82; 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 · 4404