Structure of molecule 13639

Molecule card · MolClass #13639

1922514

1922514: 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
13639
InChIKey
FCXUCKNNWFKCEE-NXMZODBASA-N
Canonical SMILES
O=C(NN=Cc1ccc(cc1Cl)Cl)c2ccc(cc2)C(=O)NN=Cc3ccc(cc3Cl)Cl
Standard InChI
InChI=1S/C22H14Cl4N4O2/c23-17-7-5-15(19(25)9-17)11-27-29-21(31)13-1-2-14(4-3-13)22(32)30-28-12-16-6-8-18(24)10-20(16)26/h1-12H,(H,29,31)(H,30,32)/b27-11+,28-12+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2ccc(cc2)[CH]NN=Cc3ccccc3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
82.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
508.185 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.182
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1922514