Molecule card · MolClass #23123

4795

4795: 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: 23123
InChIKey: RKPUZEMILRNVFB-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(CNc1c(cccc1S(=O)(=O)NC(CSCCCN)C(=O)N2CCC(CCO)CC2)C3)
Standard InChI: InChI=1S/C24H40N4O4S2/c1-24(2)15-19-5-3-6-21(22(19)26-17-24)34(31,32)27-20(16-33-14-4-10-25)23(30)28-11-7-18(8-12-28)9-13-29/h3,5-6,18,20,26-27,29H,4,7-17,25H2,1-2H3
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 512.732 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.628; 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 · 4795