Molecule card · MolClass #20066

1592

1592: 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: 20066
InChIKey: GZQAVBWKRJZVED-DIMJTDRSSA-N
Canonical SMILES: CNS(=O)(=O)NC3=C(CCc1ccccc1)C=CN(CC(=O)NC2CCCN(C(=N)N)C2(O))C3(=O)
Standard InChI: InChI=1S/C22H31N7O5S/c1-25-35(33,34)27-19-16(10-9-15-6-3-2-4-7-15)11-13-28(21(19)32)14-18(30)26-17-8-5-12-29(20(17)31)22(23)24/h2-4,6-7,11,13,17,20,25,27,31H,5,8-10,12,14H2,1H3,(H3,23,24)(H,26,30)/t17-,20?/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CCC2=C[CH]N(C=C2)C[CH]NC3CNCCC3

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.

1596#20070
2888#21308

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.769; 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 · 1592