Molecule card · MolClass #19551

1062

1062: 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: 19551
InChIKey: GTGQWRBUKGBBTL-HNNXBMFYSA-N
Canonical SMILES: NC(=N)c1cccc(c1)CN4CCC(NS(=O)(=O)c3ccc(c2ccon2)s3)C4(=O)
Standard InChI: InChI=1S/C19H19N5O4S2/c20-18(21)13-3-1-2-12(10-13)11-24-8-6-15(19(24)25)23-30(26,27)17-5-4-16(29-17)14-7-9-28-22-14/h1-5,7,9-10,15,23H,6,8,11H2,(H3,20,21)/t15-/m0/s1
Stored Murcko scaffold: n1occc1-c2sc(SNC3[CH]N(Cc4ccccc4)CC3)cc2

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.

1048#19537
1059#19548

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 179 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.452; 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 · 1062