Molecule card · MolClass #23195

4870

4870: 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: 23195
InChIKey: QYRMEAOJLGMWNK-UHFFFAOYSA-N
Canonical SMILES: NC(=N)c3ccc4ncn(CC(=O)c1ccc(cc1)c2ccccc2S(N)(=O)=O)c4(c3)
Standard InChI: InChI=1S/C22H19N5O3S/c23-22(24)16-9-10-18-19(11-16)27(13-26-18)12-20(28)15-7-5-14(6-8-15)17-3-1-2-4-21(17)31(25,29)30/h1-11,13H,12H2,(H3,23,24)(H2,25,29,30)
Stored Murcko scaffold: n1cn(c2ccccc12)C[CH]c3ccc(cc3)-c4ccccc4

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.

1246#19735
5011#23328

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 433.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.991; 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 · 4870