Molecule card · MolClass #23120

4792

4792: 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: 23120
InChIKey: KUEYZBZJSDWETP-LWKPJOBUSA-N
Canonical SMILES: CC3CNc1c(cccc1S(=O)(=O)NC(CCCNC(N)N)C(=O)N2CCCCC2)C3
Standard InChI: InChI=1S/C21H36N6O3S/c1-15-13-16-7-5-9-18(19(16)25-14-15)31(29,30)26-17(8-6-10-24-21(22)23)20(28)27-11-3-2-4-12-27/h5,7,9,15,17,21,24-26H,2-4,6,8,10-14,22-23H2,1H3/t15?,17-/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.

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
1353#19842
1361#19850
1685#20159
2042#20513
2142#20607

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: 452.616 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.246; 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 · 4792