Molecule card · MolClass #8653

106323-85-7

106323-85-7: 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: 8653
InChIKey: ZJMAZGPQQSTXRS-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c2ccc(c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])c(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C12H6N4O8/c17-13(18)8-2-3-9(11(6-8)15(21)22)7-1-4-10(14(19)20)12(5-7)16(23)24/h1-6H
Stored Murcko scaffold: c1ccc(cc1)-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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.199 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.53; 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 · 106323-85-7