Molecule card · MolClass #19865

1376

1376: 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: 19865
InChIKey: GXQXCSXSNUMKJD-XJDOXCRVSA-N
Canonical SMILES: NC(=N)N1CCc2ccc(cc2(C1))OC(C(=O)O)c3ccc(cc3)OC4CCNC4
Standard InChI: InChI=1S/C22H26N4O4/c23-22(24)26-10-8-14-1-6-18(11-16(14)13-26)30-20(21(27)28)15-2-4-17(5-3-15)29-19-7-9-25-12-19/h1-6,11,19-20,25H,7-10,12-13H2,(H3,23,24)(H,27,28)/t19-,20?/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
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.642; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 1376