Molecule card · MolClass #18848

335

335: 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: 18848
InChIKey: WQTPULHTVHVLGT-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(=C(N)C(=O)N2(CC(=O)NCc1cc(ccc1(OCC(=O)NCCCN(C)C))Cl))C(F)(F)F
Standard InChI: InChI=1S/C23H29ClF3N5O4/c1-14-9-17(23(25,26)27)21(28)22(35)32(14)12-19(33)30-11-15-10-16(24)5-6-18(15)36-13-20(34)29-7-4-8-31(2)3/h5-6,9-10H,4,7-8,11-13,28H2,1-3H3,(H,29,34)(H,30,33)
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
332#18845
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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 117 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 531.956 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.884; 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 · 335