Molecule card · MolClass #18784

269

269: 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: 18784
InChIKey: RQWZWLHGJREPLG-DEOSSOPVSA-N
Canonical SMILES: CC5(C)(CNc1c(cc(CCC(=O)O)cc1S(=O)(=O)NC(Cc3nc2ccccc2s3)C(=O)N4CCC(CCF)CC4)C5)
Standard InChI: InChI=1S/C31H39FN4O5S2/c1-31(2)18-22-15-21(7-8-28(37)38)16-26(29(22)33-19-31)43(40,41)35-24(17-27-34-23-5-3-4-6-25(23)42-27)30(39)36-13-10-20(9-12-32)11-14-36/h3-6,15-16,20,24,33,35H,7-14,17-19H2,1-2H3,(H,37,38)/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
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
3255#21669

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 630.797 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.418; 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 · 269