Molecule card · MolClass #18778

263

263: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18778
InChIKey: WQGMMPIKXADOQG-DAFXYXGESA-N
Canonical SMILES: CC1CCN(CC1)C(=O)C(CCCNC(N)N)NS(=O)(=O)c3cccc2CC(C)CNc23
Standard InChI: InChI=1S/C22H38N6O3S/c1-15-8-11-28(12-9-15)21(29)18(6-4-10-25-22(23)24)27-32(30,31)19-7-3-5-17-13-16(2)14-26-20(17)19/h3,5,7,15-16,18,22,25-27H,4,6,8-14,23-24H2,1-2H3/t16?,18-/m0/s1
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.

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
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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 150.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.754; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 263