Molecule card · MolClass #19311

804

804: 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: 19311
InChIKey: ZENQPOAIMJIBQI-AWEZNQCLSA-N
Canonical SMILES: COc4ccc1c(cc(s1)S(=O)(=O)NC3CCN(Cc2cc(ccc2(N))C(=N)N)C3(=O))n4
Standard InChI: InChI=1S/C20H22N6O4S2/c1-30-17-5-4-16-15(24-17)9-18(31-16)32(28,29)25-14-6-7-26(20(14)27)10-12-8-11(19(22)23)2-3-13(12)21/h2-5,8-9,14,25H,6-7,10,21H2,1H3,(H3,22,23)/t14-/m0/s1
Stored Murcko scaffold: n1cccc2sc(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.

748#19257
753#19262
2609#21040
4079#22438
4221#22573
4725#23057

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 201.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.559 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.248; 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 · 804