Molecule card · MolClass #8324

602-87-9

602-87-9: 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: 8324
InChIKey: CUARLQDWYSRQDF-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c3ccc2CCc1cccc3(c12)
Standard InChI: InChI=1S/C12H9NO2/c14-13(15)11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5H2
Stored Murcko scaffold: c1cc2cccc3c2c(c1)CC3

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.

83-32-9#2473
3807-77-0#7639
749958#10726
861557#35474
24811404#46199
7973889#46288

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 199.206 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.504; 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 · 602-87-9