Molecule card · MolClass #22402

3157

3157: 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: 22402
InChIKey: QWOINMYYLFKZFG-UHFFFAOYSA-N
Canonical SMILES: N#Cc2ccc(NCC(F)(F)c1cccc[n+]1([O-]))c(F)c2(CC(=O)NCCONC(N)=N)
Standard InChI: InChI=1S/C19H20F3N7O3/c20-17-13(9-16(30)26-6-8-32-28-18(24)25)12(10-23)4-5-14(17)27-11-19(21,22)15-3-1-2-7-29(15)31/h1-5,7,27H,6,8-9,11H2,(H,26,30)(H4,24,25,28)
Stored Murcko scaffold: c1ccc(cc1)NCCc2cccc[nH+]2

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.

2009#20510

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.403 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.234; 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 · 3157