Molecule card · MolClass #8030

107673-64-3

107673-64-3: 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: 8030
InChIKey: OUMGTBYKAZORRE-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c1ccc2c4cccc3c5ccccc5(cc(c2(c1))c34)
Standard InChI: InChI=1S/C20H11NO2/c22-21(23)13-8-9-15-17-7-3-6-16-14-5-2-1-4-12(14)10-19(20(16)17)18(15)11-13/h1-11H
Stored Murcko scaffold: c1ccc2c(c1)cc3-c4ccccc4-c5cccc2c53

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.

205-99-2#3488

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: 297.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.304; 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 · 107673-64-3