Molecule card · MolClass #7763

67151-57-9

67151-57-9: 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: 7763
InChIKey: VYWCUBKLICQCGK-NXVVXOECSA-N
Canonical SMILES: Cc2ccc(cc2(N=[N+]([O-])c1cc(ccc1(C))[N+](=O)[O-]))[N+](=O)[O-]
Standard InChI: InChI=1S/C14H12N4O5/c1-9-3-5-11(17(20)21)7-13(9)15-16(19)14-8-12(18(22)23)6-4-10(14)2/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 · 67151-57-9