Molecule card · MolClass #21812

3411

3411: 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: 21812
InChIKey: ATXWYBHXYMMUAR-DEOSSOPVSA-N
Canonical SMILES: CCOC(=O)c2cc1CC(C)(C)CNc1c(c2)S(=O)(=O)NC(Cc4nc3ccccc3s4)C(=O)N5CCC(CCF)CC5
Standard InChI: InChI=1S/C31H39FN4O5S2/c1-4-41-30(38)21-15-22-18-31(2,3)19-33-28(22)26(16-21)43(39,40)35-24(17-27-34-23-7-5-6-8-25(23)42-27)29(37)36-13-10-20(9-12-32)11-14-36/h5-8,15-16,20,24,33,35H,4,9-14,17-19H2,1-3H3/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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 154.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 630.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.181; 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 · 3411