Molecule card · MolClass #22377

4016

4016: 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: 22377
InChIKey: TTYUGHIDNIFXKO-UHFFFAOYSA-N
Canonical SMILES: CCC1CCN(CC1)C(=O)C(CCCN=C(N)N)NS(=O)(=O)c3cccc2CC(C)CNc23
Standard InChI: InChI=1S/C23H38N6O3S/c1-3-17-9-12-29(13-10-17)22(30)19(7-5-11-26-23(24)25)28-33(31,32)20-8-4-6-18-14-16(2)15-27-21(18)20/h4,6,8,16-17,19,27-28H,3,5,7,9-15H2,1-2H3,(H4,24,25,26)
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: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 151.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.896; 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 · 4016