Molecule card · MolClass #19834

1345

1345: 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: 19834
InChIKey: WCTDDTRLXFWBRY-UHFFFAOYSA-N
Canonical SMILES: NC(=N)NCCCC(NS(=O)(=O)c2cccc1CCCNc12)C(=O)N3CCC(CCO)CC3
Standard InChI: InChI=1S/C22H36N6O4S/c23-22(24)26-12-3-6-18(21(30)28-13-8-16(9-14-28)10-15-29)27-33(31,32)19-7-1-4-17-5-2-11-25-20(17)19/h1,4,7,16,18,25,27,29H,2-3,5-6,8-15H2,(H4,23,24,26)
Stored Murcko scaffold: S(NC[CH]N1CCCCC1)c2cccc3c2NCCC3

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.

263#18778
304#18818
548#19058
1013#19502
1300#19789
1304#19793
1307#19796
1316#19805
1319#19808
1320#19809
1324#19813
1328#19817
1334#19823
1347#19836
1353#19842
1361#19850
1685#20159
2042#20513
2142#20607
320#20660

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.706; 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 · 1345