Molecule card · MolClass #22750

4402

4402: 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: 22750
InChIKey: ZQSJJTDVDYTSRZ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(Cc1ccccc1)C(=O)Nc2ccc4c(c2)OC(C)(COc3ccc(cc3)C(=N)N)CN4(C)
Standard InChI: InChI=1S/C29H32N4O5/c1-29(18-37-22-12-9-20(10-13-22)26(30)31)17-33(2)24-14-11-21(16-25(24)38-29)32-27(34)23(28(35)36-3)15-19-7-5-4-6-8-19/h4-14,16,23H,15,17-18H2,1-3H3,(H3,30,31)(H,32,34)
Stored Murcko scaffold: O(c1ccccc1)CC2Oc3cc(ccc3NC2)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.

3530#21929

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 516.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.291; 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 · 4402