Structure of molecule 13614

Molecule card · MolClass #13614

1922418

1922418: 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
13614
InChIKey
YMEHJGVLABLNNL-CXUHLZMHSA-N
Canonical SMILES
Nc1ccccc1C(=O)NN=Cc2cccc(c2)[N+](=O)[O-]
Standard InChI
InChI=1S/C14H12N4O3/c15-13-7-2-1-6-12(13)14(19)17-16-9-10-4-3-5-11(8-10)18(20)21/h1-9H,15H2,(H,17,19)/b16-9+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]c2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
110.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.271 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.262
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 · 1922418