Molecule card · MolClass #22655

4304

4304: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 22655
InChIKey: NLNZLEPKPQTGAA-VWLOTQADSA-N
Canonical SMILES: CC5(C)(CNc1c(cc(CCCO)cc1S(=O)(=O)NC(Cc3nc2ccccc2s3)C(=O)N4CCC(CCF)CC4)C5)
Standard InChI: InChI=1S/C31H41FN4O4S2/c1-31(2)19-23-16-22(6-5-15-37)17-27(29(23)33-20-31)42(39,40)35-25(18-28-34-24-7-3-4-8-26(24)41-28)30(38)36-13-10-21(9-12-32)11-14-36/h3-4,7-8,16-17,21,25,33,35,37H,5-6,9-15,18-20H2,1-2H3/t25-/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: 8; 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: 148.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.813 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.527; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 4304