Molecule card · MolClass #20237

1763

1763: 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: 20237
InChIKey: KBXGJBLWTXGQNL-UHFFFAOYSA-N
Canonical SMILES: N#Cc3ccc(NCC(F)(F)c1ccccn1)[n+]([O-])c3(CC(O)NCc2cccc(c2)Cl)
Standard InChI: InChI=1S/C22H20ClF2N5O2/c23-17-5-3-4-15(10-17)13-28-21(31)11-18-16(12-26)7-8-20(30(18)32)29-14-22(24,25)19-6-1-2-9-27-19/h1-10,21,28-29,31H,11,13-14H2
Stored Murcko scaffold: n1ccccc1CCNc2cccc([nH+]2)CCNCc3ccccc3

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.

1758#20232
1762#20282

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.877 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.447; 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 · 1763