Molecule card · MolClass #19858

1369

1369: 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: 19858
InChIKey: GAHLUDHIYSFPBN-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C(Oc1ccc2CCN(Cc2(c1))C(=N)N)c3ccc(cc3)OC4CCNCC4
Standard InChI: InChI=1S/C25H32N4O4/c1-2-31-24(30)23(18-4-6-20(7-5-18)32-21-9-12-28-13-10-21)33-22-8-3-17-11-14-29(25(26)27)16-19(17)15-22/h3-8,15,21,23,28H,2,9-14,16H2,1H3,(H3,26,27)
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.

1384#19873
1385#19874
1386#19875
2790#21218
2820#21248
4251#22603

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: 452.547 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.744; 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 · 1369