Molecule card · MolClass #20282

1762

1762: 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: 20282
InChIKey: AXTZANKODNWRAR-UHFFFAOYSA-N
Canonical SMILES: NCc3ccccc3(CNC(O)Cc2c(C#N)ccc(NCC(F)(F)c1ccccn1)[n+]2([O-]))
Standard InChI: InChI=1S/C23H24F2N6O2/c24-23(25,20-7-3-4-10-28-20)15-30-21-9-8-17(13-27)19(31(21)33)11-22(32)29-14-18-6-2-1-5-16(18)12-26/h1-10,22,29-30,32H,11-12,14-15,26H2
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
1763#20237

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 133.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.947; 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 · 1762