Molecule card · MolClass #22938

4598

4598: 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: 22938
InChIKey: DQGQULXUCLXSSL-GMAHTHKFSA-N
Canonical SMILES: NC(=N)NCCC(NS(=O)(=O)c2cnccc2(NC(CO)Cc1ccccc1))C(=O)N3CCC(CCF)CC3
Standard InChI: InChI=1S/C26H38FN7O4S/c27-11-6-19-9-14-34(15-10-19)25(36)23(8-13-31-26(28)29)33-39(37,38)24-17-30-12-7-22(24)32-21(18-35)16-20-4-2-1-3-5-20/h1-5,7,12,17,19,21,23,33,35H,6,8-11,13-16,18H2,(H,30,32)(H4,28,29,31)/t21-,23-/m0/s1
Stored Murcko scaffold: n1ccc(NCCc2ccccc2)c(SNC[CH]N3CCCCC3)c1

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.

55#18575
2100#20567
2136#20602
4438#22783

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 563.69 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.425; 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 · 4598