Molecule card · MolClass #22797

4453

4453: 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: 22797
InChIKey: LWZILCZADBISCL-DEOSSOPVSA-N
Canonical SMILES: CNC(=O)OCc2cc1CC(C)(C)CNc1c(c2)S(=O)(=O)NC(Cc4nc3ccccc3s4)C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C31H40FN5O5S2/c1-31(2)17-22-14-21(18-42-30(39)33-3)15-26(28(22)34-19-31)44(40,41)36-24(16-27-35-23-6-4-5-7-25(23)43-27)29(38)37-12-9-20(8-11-32)10-13-37/h4-7,14-15,20,24,34,36H,8-13,16-19H2,1-3H3,(H,33,39)/t24-/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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 166.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 645.812 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.391; 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 · 4453