Molecule card · MolClass #22777

2208

2208: 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: 22777
InChIKey: KQKPDJZZGNYUQZ-SANMLTNESA-N
Canonical SMILES: CN(C)C(=O)CCc2cc1CC(C)(C)CNc1c(c2)S(=O)(=O)NC(Cc4nc3ccccc3s4)C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C33H44FN5O4S2/c1-33(2)20-24-17-23(9-10-30(40)38(3)4)18-28(31(24)35-21-33)45(42,43)37-26(19-29-36-25-7-5-6-8-27(25)44-29)32(41)39-15-12-22(11-14-34)13-16-39/h5-8,17-18,22,26,35,37H,9-16,19-21H2,1-4H3/t26-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)CC([CH]N3CCCCC3)NSc4cccc5c4NCCC5

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.

188#18710
196#18712
183#18730
197#18740
132#18760
199#18767
269#18784
280#18795
272#18801
181#18835
333#18846
136#19380
185#19394
195#19480
321#19487
201#19665
2163#20627
2190#20651
2220#20678
2242#20694

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 657.865 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.35; 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 · 2208