Molecule card · MolClass #21160

2732

2732: 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: 21160
InChIKey: WXAGOPKYSNCXKK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c1ccc(cc1)CNC(=O)CC3OCCN(NCC(=O)c2ccccc2)C3(=O)
Standard InChI: InChI=1S/C22H25N5O4/c23-21(24)17-8-6-15(7-9-17)13-25-20(29)12-19-22(30)27(10-11-31-19)26-14-18(28)16-4-2-1-3-5-16/h1-9,19,26H,10-14H2,(H3,23,24)(H,25,29)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)NC[CH]c3ccccc3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 137.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.466 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.795; 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 · 2732