Structure of molecule 13608

Molecule card · MolClass #13608

1922350

1922350: 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
13608
InChIKey
UTSUFYKFYRGTHZ-DPCVLPDWSA-N
Canonical SMILES
CC(=NNC(=O)c1ccc(cc1)C(=O)NN=C(C)c2ccc(F)cc2)c3ccc(F)cc3
Standard InChI
InChI=1S/C24H20F2N4O2/c1-15(17-7-11-21(25)12-8-17)27-29-23(31)19-3-5-20(6-4-19)24(32)30-28-16(2)18-9-13-22(26)14-10-18/h3-14H,1-2H3,(H,29,31)(H,30,32)/b27-15+,28-16+
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
434.439 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.172
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 · 1922350