Molecule card · MolClass #19083

573

573: 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: 19083
InChIKey: PZQXOASUPDYJBC-OEAKJJBVSA-N
Canonical SMILES: CC(=C(F)C(=O)Nc1ccc(cc1Cl)c2ccccc2S(N)(=O)=O)c3ccc4ccnc(N)c4(c3)
Standard InChI: InChI=1S/C25H20ClFN4O3S/c1-14(16-7-6-15-10-11-30-24(28)19(15)12-16)23(27)25(32)31-21-9-8-17(13-20(21)26)18-4-2-3-5-22(18)35(29,33)34/h2-13H,1H3,(H2,28,30)(H,31,32)(H2,29,33,34)/b23-14+
Stored Murcko scaffold: n1ccc2ccc(C=C[CH]Nc3ccc(cc3)-c4ccccc4)cc2c1

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.

559#19069
576#19086

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: 136.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.97 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.508; 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 · 573