Structure of molecule 13032

Molecule card · MolClass #13032

1917567

1917567: 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
13032
InChIKey
URWYBZHQPYUVNK-UHFFFAOYSA-N
Canonical SMILES
CC3=NNC(=O)C3(=NNc1cc(ccc1Cl)C(=O)Nc2ccccc2)
Standard InChI
InChI=1S/C17H14ClN5O2/c1-10-15(17(25)23-20-10)22-21-14-9-11(7-8-13(14)18)16(24)19-12-5-3-2-4-6-12/h2-9,21H,1H3,(H,19,24)(H,22,23,25)
Stored Murcko scaffold
N1=CC(=NNc2cccc([CH]Nc3ccccc3)c2)[CH]N1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
94.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.779 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.043
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 · 1917567