Molecule card · MolClass #18833

319

319: 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: 18833
InChIKey: UOFMZACZPOXUCY-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)COc2ccc(cc2(CNC(=O)CN1C(C)=CC(=C(N)C1(=O))C(F)(F)F))Cl
Standard InChI: InChI=1S/C19H20ClF3N4O4/c1-10-5-13(19(21,22)23)17(24)18(30)27(10)8-15(28)26-7-11-6-12(20)3-4-14(11)31-9-16(29)25-2/h3-6H,7-9,24H2,1-2H3,(H,25,29)(H,26,28)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]CN2C=CC=C[CH]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.

324#18838
332#18845
335#18848
352#18865

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.673; 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 · 319