Molecule card · MolClass #8384

88598-57-6

88598-57-6: 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: 8384
InChIKey: GMGGMXJWIUFFNB-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c4ccc1ccc3c5CCCCc5(cc2ccc4(c1c23))
Standard InChI: InChI=1S/C20H15NO2/c22-21(23)18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h5-11H,1-4H2
Stored Murcko scaffold: c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCCC4

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: 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: 301.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.5; 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 · 88598-57-6