Molecule card · MolClass #19842

1353

1353: 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: 19842
InChIKey: DWSSBTVKDSZBRH-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c3cccc2CC(C)(C)CNc23
Standard InChI: InChI=1S/C26H43N7O4S/c1-18(34)29-13-9-19-10-14-33(15-11-19)24(35)21(7-5-12-30-25(27)28)32-38(36,37)22-8-4-6-20-16-26(2,3)17-31-23(20)22/h4,6,8,19,21,31-32H,5,7,9-17H2,1-3H3,(H,29,34)(H4,27,28,30)
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
1345#19834
1347#19836
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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 180.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.731 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.946; 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 · 1353