Molecule card · MolClass #21702

3291

3291: 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: 21702
InChIKey: BIAYMPCMEWZNRY-QFIPXVFZSA-N
Canonical SMILES: CC5(C)(CNc1c(cccc1S(=O)(=O)NC(Cc3nc2ccccc2s3)C(=O)N4CCC(CCO)CC4)C5)
Standard InChI: InChI=1S/C28H36N4O4S2/c1-28(2)17-20-6-5-9-24(26(20)29-18-28)38(35,36)31-22(16-25-30-21-7-3-4-8-23(21)37-25)27(34)32-13-10-19(11-14-32)12-15-33/h3-9,19,22,29,31,33H,10-18H2,1-2H3/t22-/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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 148.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 556.743 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.485; 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 · 3291