Molecule card · MolClass #21174

2746

2746: 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: 21174
InChIKey: ZBXVBBKVGDXWPR-UHFFFAOYSA-N
Canonical SMILES: CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCCCCCC(=O)O)CC2)C3
Standard InChI: InChI=1S/C28H46N6O5S/c1-20-18-22-9-6-11-24(26(22)32-19-20)40(38,39)33-23(10-7-15-31-28(29)30)27(37)34-16-13-21(14-17-34)8-4-2-3-5-12-25(35)36/h6,9,11,20-21,23,32-33H,2-5,7-8,10,12-19H2,1H3,(H,35,36)(H4,29,30,31)
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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 188.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 578.769 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.867; 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 · 2746