Molecule card · MolClass #8155

5679-89-0

5679-89-0: 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: 8155
InChIKey: CNXNJGNHOMJIMY-NXVVXOECSA-N
Canonical SMILES: Cc1ccc(cc1[N+](=O)[O-])N=[N+]([O-])c2ccc(C)c(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N4O5/c1-9-3-5-11(7-13(9)17(20)21)15-16(19)12-6-4-10(2)14(8-12)18(22)23/h3-8H,1-2H3/b16-15-
Stored Murcko scaffold: N(=[NH+]c1ccccc1)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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.079; 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.

Ames Categorization
Dataset #6 · 5679-89-0