Structure of molecule 20523

Molecule card · MolClass #20523

2055

2055: 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
20523
InChIKey
AUFHKWTWCKIUSD-DEOSSOPVSA-N
Canonical SMILES
CNc4ncc(C#CCC(NS(=O)(=O)c1ccc2ccccc2(c1))C(=O)N(C)C3CCCC3)cn4
Standard InChI
InChI=1S/C26H29N5O3S/c1-27-26-28-17-19(18-29-26)8-7-13-24(25(32)31(2)22-11-5-6-12-22)30-35(33,34)23-15-14-20-9-3-4-10-21(20)16-23/h3-4,9-10,14-18,22,24,30H,5-6,11-13H2,1-2H3,(H,27,28,29)/t24-/m0/s1
Stored Murcko scaffold
C(#CCC([CH][N]C1CCCC1)NSc2ccc3ccccc3c2)c4cncnc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
112.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
491.607 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.422
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 · 2055