Molecule card · MolClass #23095

4767

4767: 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: 23095
InChIKey: DEEKVCQYDWHXCO-VWLOTQADSA-N
Canonical SMILES: CN(C1CCCC1)C(=O)C(CC#Cc2cccnc2)NS(=O)(=O)c3ccc4ccccc4(c3)
Standard InChI: InChI=1S/C26H27N3O3S/c1-29(23-12-4-5-13-23)26(30)25(14-6-8-20-9-7-17-27-19-20)28-33(31,32)24-16-15-21-10-2-3-11-22(21)18-24/h2-3,7,9-11,15-19,23,25,28H,4-5,12-14H2,1H3/t25-/m0/s1
Stored Murcko scaffold: C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)c4cnccc4

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.

29#18756
3799#22172

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.578 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.089; 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 · 4767