Molecule card · MolClass #19683

1194

1194: 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: 19683
InChIKey: YFJNPGWGDSJKFD-UHFFFAOYSA-N
Canonical SMILES: Nc1ccc(cc1)C(=O)NN3CCOC(CC(=O)NCc2ccc(cc2)C(N)=N)C3(=O)
Standard InChI: InChI=1S/C21H24N6O4/c22-16-7-5-15(6-8-16)20(29)26-27-9-10-31-17(21(27)30)11-18(28)25-12-13-1-3-14(4-2-13)19(23)24/h1-8,17H,9-12,22H2,(H3,23,24)(H,25,28)(H,26,29)
Stored Murcko scaffold: O1CCN([CH]C1C[CH]NCc2ccccc2)N[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.

2698#21127

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.454 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.836; 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 · 1194