Molecule card · MolClass #18845

332

332: 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: 18845
InChIKey: CEMXDUNWVHQQPB-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1cc(ccc1(OCC(=O)NCCN(C)C))Cl))C(F)(F)F
Standard InChI: InChI=1S/C22H27ClF3N5O4/c1-13-8-16(22(24,25)26)20(27)21(34)31(13)11-18(32)29-10-14-9-15(23)4-5-17(14)35-12-19(33)28-6-7-30(2)3/h4-5,8-9H,6-7,10-12,27H2,1-3H3,(H,28,33)(H,29,32)
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
324#18838
335#18848
352#18865

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 117 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.93 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.526; 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 · 332