Structure of molecule 7667

Molecule card · MolClass #7667

146-22-5

146-22-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
103174569Liver Toxcicity · compound_name
MolClass ID
7667
InChIKey
KJONHKAYOJNZEC-UHFFFAOYSA-N
Canonical SMILES
O=C2CN=C(c1ccccc1)c3cc(ccc3(N2))[N+](=O)[O-]
Standard InChI
InChI=1S/C15H11N3O3/c19-14-9-16-15(10-4-2-1-3-5-10)12-8-11(18(20)21)6-7-13(12)17-14/h1-8H,9H2,(H,17,19)
Stored Murcko scaffold
N1=C(c2ccccc2)c3ccccc3N[CH]C1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
84.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
281.267 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.046
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.

  • Ames Categorization

    Dataset #6 · 146-22-5

  • Auto-fluorescence Prediction

    Dataset #13 · 2969

  • Liver Toxcicity

    Dataset #17 · 103174569