Molecule card · MolClass #22783

4438

4438: 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: 22783
InChIKey: WKSKPCJKECDVEK-ZCYQVOJMSA-N
Canonical SMILES: NCCCCC(NS(=O)(=O)c2cnccc2(NC(CO)Cc1ccccc1))C(=O)N3CCC(CCF)CC3
Standard InChI: InChI=1S/C27H40FN5O4S/c28-13-9-21-11-16-33(17-12-21)27(35)25(8-4-5-14-29)32-38(36,37)26-19-30-15-10-24(26)31-23(20-34)18-22-6-2-1-3-7-22/h1-3,6-7,10,15,19,21,23,25,32,34H,4-5,8-9,11-14,16-18,20,29H2,(H,30,31)/t23-,25-/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
4598#22938

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 549.703 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.758; 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 · 4438