Molecule card · MolClass #18838

324

324: 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: 18838
InChIKey: OYLZOHLROOMQJP-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1cc(ccc1(OCC(=O)N(C)C))Cl))C(F)(F)F
Standard InChI: InChI=1S/C20H22ClF3N4O4/c1-11-6-14(20(22,23)24)18(25)19(31)28(11)9-16(29)26-8-12-7-13(21)4-5-15(12)32-10-17(30)27(2)3/h4-7H,8-10,25H2,1-3H3,(H,26,29)
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.

319#18833
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.862 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.815; 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 · 324