Molecule card · MolClass #19537

1048

1048: 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: 19537
InChIKey: UPZCVHMIYOGCHJ-AWEZNQCLSA-N
Canonical SMILES: NC(=N)c1ccc(O)c(c1)CN4CCC(NS(=O)(=O)c3ccc(c2ccon2)s3)C4(=O)
Standard InChI: InChI=1S/C19H19N5O5S2/c20-18(21)11-1-2-15(25)12(9-11)10-24-7-5-14(19(24)26)23-31(27,28)17-4-3-16(30-17)13-6-8-29-22-13/h1-4,6,8-9,14,23,25H,5,7,10H2,(H3,20,21)/t14-/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.

1059#19548
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: 199.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.518 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.046; 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 · 1048