Molecule card · MolClass #19533

1044

1044: 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: 19533
InChIKey: WDGJSLVWUQWGTB-CDZUIXILSA-N
Canonical SMILES: Nc1ccc(cc1)CC(NS(=O)(=O)c4cnccc4(NC(Cc2ccccc2)CN3CCOCC3))C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C34H45FN6O4S/c35-14-10-26-12-16-41(17-13-26)34(42)32(23-28-6-8-29(36)9-7-28)39-46(43,44)33-24-37-15-11-31(33)38-30(22-27-4-2-1-3-5-27)25-40-18-20-45-21-19-40/h1-9,11,15,24,26,30,32,39H,10,12-14,16-23,25,36H2,(H,37,38)/t30-,32-/m0/s1
Stored Murcko scaffold: n1ccc(NC(Cc2ccccc2)CN3CCOCC3)c(SNC([CH]N4CCCCC4)Cc5ccccc5)c1

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.

4888#23212

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 652.825 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.673; 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 · 1044