Structure of molecule 22321

Molecule card · MolClass #22321

3955

3955: 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
22321
InChIKey
ONMGGZXFFLHFSX-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(C(=O)Nc1ccc(cc1)c2ccccc2S(N)(=O)=O)n(n3)c4ccc5cc(ccc5(c4))Cl
Standard InChI
InChI=1S/C27H21ClN4O3S/c1-17-14-25(32(31-17)23-13-9-19-15-21(28)10-6-20(19)16-23)27(33)30-22-11-7-18(8-12-22)24-4-2-3-5-26(24)36(29,34)35/h2-16H,1H3,(H,30,33)(H2,29,34,35)
Stored Murcko scaffold
n1ccc([CH]Nc2ccc(cc2)-c3ccccc3)n1-c4ccc5ccccc5c4

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
115.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
517.001 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.615
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 · 3955