Molecule card · MolClass #19849

1360

1360: 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: 19849
InChIKey: OWKHETGLSIQENA-HMTLIYDFSA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCNC4
Standard InChI: InChI=1S/C24H30N4O4/c1-2-30-23(29)22(17-4-6-19(7-5-17)31-21-9-11-27-14-21)32-20-8-3-16-10-12-28(24(25)26)15-18(16)13-20/h3-8,13,21-22,27H,2,9-12,14-15H2,1H3,(H3,25,26)/t21-,22?/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.

1372#19861
1376#19865
2750#21178
2754#21182
3397#21799
4535#22877

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.386; 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 · 1360