Structure of molecule 12822

Molecule card · MolClass #12822

1915830

1915830: 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
12822
InChIKey
ZLFDHJKLQSYCPC-AUEPDCJTSA-N
Canonical SMILES
Oc4c(C=Nc1ccc2oc(nc2(c1))c3cccc(c3)I)cc(cc4[N+](=O)[O-])Cl
Standard InChI
InChI=1S/C20H11ClIN3O4/c21-13-6-12(19(26)17(8-13)25(27)28)10-23-15-4-5-18-16(9-15)24-20(29-18)11-2-1-3-14(22)7-11/h1-10,26H/b23-10+
Stored Murcko scaffold
N(=Cc1ccccc1)c2ccc3oc(nc3c2)-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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
101.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
519.677 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.625
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1915830