Molecule card · MolClass #20564

2096

2096: 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: 20564
InChIKey: GWMQLCDSIBPQFB-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(ccc1Cl)C=3CC(Cn2cnnn2)(ON=3)C(=O)Nc4ccc(cn4)c5ccccc5S(N)(=O)=O
Standard InChI: InChI=1S/C23H20ClN9O4S/c24-17-7-5-14(9-18(17)25)19-10-23(37-30-19,12-33-13-28-31-32-33)22(34)29-21-8-6-15(11-27-21)16-3-1-2-4-20(16)38(26,35)36/h1-9,11,13H,10,12,25H2,(H2,26,35,36)(H,27,29,34)
Stored Murcko scaffold: n1ncn(n1)CC2(ON=C(c3ccccc3)C2)[CH]Nc4ncc(cc4)-c5ccccc5

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.

16#18557

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 201.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 553.983 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.565; 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 · 2096