Structure of molecule 20343

Molecule card · MolClass #20343

1869

1869: 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
20343
InChIKey
NIWIENJDMXAAME-DEOSSOPVSA-N
Canonical SMILES
N=C(N)c1cccc(c1)CC(NS(=O)(=O)c2ccc(cc2)C3CCCCC3)C(=O)N4CCN(CC4)C(N)=N
Standard InChI
InChI=1S/C27H37N7O3S/c28-25(29)22-8-4-5-19(17-22)18-24(26(35)33-13-15-34(16-14-33)27(30)31)32-38(36,37)23-11-9-21(10-12-23)20-6-2-1-3-7-20/h4-5,8-12,17,20,24,32H,1-3,6-7,13-16,18H2,(H3,28,29)(H3,30,31)/t24-/m0/s1
Stored Murcko scaffold
S(NC([CH]N1CCNCC1)Cc2ccccc2)c3ccc(cc3)C4CCCCC4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
5
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
177.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
539.695 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.618
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 · 1869