Molecule card · MolClass #20241

1767

1767: 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: 20241
InChIKey: WJIWFRWKGABLTN-UHFFFAOYSA-N
Canonical SMILES: N#Cc3ccc(NCC(F)(F)c1ccccn1)[n+]([O-])c3(CC(=O)NCc2ccccc2)
Standard InChI: InChI=1S/C22H19F2N5O2/c23-22(24,19-8-4-5-11-26-19)15-28-20-10-9-17(13-25)18(29(20)31)12-21(30)27-14-16-6-2-1-3-7-16/h1-11,28H,12,14-15H2,(H,27,30)
Stored Murcko scaffold: n1ccccc1CCNc2cccc([nH+]2)C[CH]NCc3ccccc3

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.

1741#20215
1750#20224
1759#20233
1770#20244
1771#20245
3011#21430
3045#21464
3927#22294
4567#22907

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.907; 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 · 1767