Molecule card · MolClass #19277

768

768: 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: 19277
InChIKey: CZZBZHWZQVAYPZ-KRWDZBQOSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c2ccc3ccc(N)nc3(c2))C4(=O)
Standard InChI: InChI=1S/C21H22N6O3S/c22-19-7-5-14-4-6-16(11-18(14)25-19)31(29,30)26-17-8-9-27(21(17)28)12-13-2-1-3-15(10-13)20(23)24/h1-7,10-11,17,26H,8-9,12H2,(H2,22,25)(H3,23,24)/t17-/m0/s1
Stored Murcko scaffold: n1cccc2ccc(SNC3[CH]N(Cc4ccccc4)CC3)cc12

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.

772#19281
783#19292
788#19297

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 163.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.199; 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 · 768