Molecule card · MolClass #20513

2042

2042: 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: 20513
InChIKey: PEYZWROTUVWOQI-UHFFFAOYSA-N
Canonical SMILES: CC3CNc1c(cccc1S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(CCNC(=O)CCP(=O)(O)O)CC2)C3
Standard InChI: InChI=1S/C26H44N7O7PS/c1-18-16-20-4-2-6-22(24(20)31-17-18)42(39,40)32-21(5-3-11-30-26(27)28)25(35)33-13-8-19(9-14-33)7-12-29-23(34)10-15-41(36,37)38/h2,4,6,18-19,21,31-32H,3,5,7-17H2,1H3,(H,29,34)(H4,27,28,30)(H2,36,37,38)
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
2142#20607
320#20660

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 247.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 629.711 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.146; 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 · 2042