Molecule card · MolClass #18801

272

272: 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: 18801
InChIKey: AKTWEWVDTIAMIV-QHCPKHFHSA-N
Canonical SMILES: CC5(C)(CNc1c(cc(CC(=O)O)cc1S(=O)(=O)NC(Cc3nc2ccccc2s3)C(=O)N4CCC(CCF)CC4)C5)
Standard InChI: InChI=1S/C30H37FN4O5S2/c1-30(2)17-21-13-20(15-27(36)37)14-25(28(21)32-18-30)42(39,40)34-23(16-26-33-22-5-3-4-6-24(22)41-26)29(38)35-11-8-19(7-10-31)9-12-35/h3-6,13-14,19,23,32,34H,7-12,15-18H2,1-2H3,(H,36,37)/t23-/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
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: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 165.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.77 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.249; 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 · 272