Molecule card · MolClass #19656

1167

1167: 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: 19656
InChIKey: GLDCXFJXLWSNJT-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NCCc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C22H27N5O3/c23-21(24)18-8-6-17(7-9-18)15-25-20(28)14-19-22(29)27(12-13-30-19)26-11-10-16-4-2-1-3-5-16/h1-9,19,26H,10-15H2,(H3,23,24)(H,25,28)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)NCCc3ccccc3

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.

1172#19661

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 409.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.302; 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 · 1167