Molecule card · MolClass #19805

1316

1316: 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: 19805
InChIKey: ZBKWBIGMPQIOQQ-UHFFFAOYSA-N
Canonical SMILES: CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCOC(=O)CCC(=O)O)CC2)C3
Standard InChI: InChI=1S/C27H42N6O7S/c1-18-16-20-4-2-6-22(25(20)31-17-18)41(38,39)32-21(5-3-12-30-27(28)29)26(37)33-13-9-19(10-14-33)11-15-40-24(36)8-7-23(34)35/h2,4,6,18-19,21,31-32H,3,5,7-17H2,1H3,(H,34,35)(H4,28,29,30)
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
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

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; 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: 214.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 594.726 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.452; 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 · 1316