Molecule card · MolClass #19873

1384

1384: 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: 19873
InChIKey: ZYGUBTLYWPNVMP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCN(CC4)C(=N)CC
Standard InChI: InChI=1S/C28H37N5O4/c1-3-25(29)32-15-12-23(13-16-32)36-22-8-6-20(7-9-22)26(27(34)35-4-2)37-24-10-5-19-11-14-33(28(30)31)18-21(19)17-24/h5-10,17,23,26,29H,3-4,11-16,18H2,1-2H3,(H3,30,31)
Stored Murcko scaffold: O(c1ccc2c(c1)CNCC2)Cc3ccc(OC4CCNCC4)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.

1369#19858
1385#19874
1386#19875
2790#21218
2820#21248
4251#22603

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: 124.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.234; 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 · 1384