Molecule card · MolClass #19548

1059

1059: 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: 19548
InChIKey: JZYCCVRLQKHTCR-HNNXBMFYSA-N
Canonical SMILES: NC(=N)c1ccc(N)c(c1)CN4CCC(NS(=O)(=O)c3ccc(c2ccon2)s3)C4(=O)
Standard InChI: InChI=1S/C19H20N6O4S2/c20-13-2-1-11(18(21)22)9-12(13)10-25-7-5-15(19(25)26)24-31(27,28)17-4-3-16(30-17)14-6-8-29-23-14/h1-4,6,8-9,15,24H,5,7,10,20H2,(H3,21,22)/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
1062#19551

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 205.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.635; 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 · 1059