Structure of molecule 13729

Molecule card · MolClass #13729

1919348

1919348: 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
13729
InChIKey
KLAZBTFRUXHJCL-UHFFFAOYSA-N
Canonical SMILES
O=C(COc1ccccc1)NN=C3C(=O)Nc2ccc(cc23)[N+](=O)[O-]
Standard InChI
InChI=1S/C16H12N4O5/c21-14(9-25-11-4-2-1-3-5-11)18-19-15-12-8-10(20(23)24)6-7-13(12)17-16(15)22/h1-8H,9H2,(H,18,21)(H,17,19,22)
Stored Murcko scaffold
N(N[CH]COc1ccccc1)=C2[CH]Nc3ccccc23

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
5
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
122.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
340.291 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.864
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 · 1919348