Structure of molecule 22598

Molecule card · MolClass #22598

4246

4246: 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
22598
InChIKey
AJHNROHOVIQWOE-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc5ccnc(N)c5(c4)
Standard InChI
InChI=1S/C26H22N6O3S/c1-16-14-23(32(31-16)20-11-8-18-12-13-29-25(27)22(18)15-20)26(33)30-19-9-6-17(7-10-19)21-4-2-3-5-24(21)36(28,34)35/h2-15H,1H3,(H2,27,29)(H,30,33)(H2,28,34,35)
Stored Murcko scaffold
n1ccc2ccc(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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
154.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
498.558 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.652
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 · 4246