Structure of molecule 22871

Molecule card · MolClass #22871

4529

4529: 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
22871
InChIKey
GJSOSYVBARIGQO-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc5nc(N)nc(N)c5(c4)
Standard InChI
InChI=1S/C25H22N8O3S/c1-14-12-21(33(32-14)17-10-11-20-19(13-17)23(26)31-25(27)30-20)24(34)29-16-8-6-15(7-9-16)18-4-2-3-5-22(18)37(28,35)36/h2-13H,1H3,(H,29,34)(H2,28,35,36)(H4,26,27,30,31)
Stored Murcko scaffold
n1cnc2ccc(cc2c1)-n3nccc3[CH]Nc4ccc(cc4)-c5ccccc5

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
193.28 Ų
CDK 2.12 · 2026-08-19
Molecular weight
514.561 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.611
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 · 4529