Molecule card · MolClass #22877

4535

4535: 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: 22877
InChIKey: ZZOCOMQLTZHDOI-UXMRNZNESA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCN(C4)C(C)=N
Standard InChI: InChI=1S/C26H33N5O4/c1-3-33-25(32)24(35-22-9-4-18-10-12-31(26(28)29)15-20(18)14-22)19-5-7-21(8-6-19)34-23-11-13-30(16-23)17(2)27/h4-9,14,23-24,27H,3,10-13,15-16H2,1-2H3,(H3,28,29)/t23-,24?/m0/s1
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CNCC4)cc3

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.

1360#19849
1372#19861
1376#19865
2750#21178
2754#21182
3397#21799

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.623; 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 · 4535