Molecule card · MolClass #7907

134998-79-1

134998-79-1: 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: 7907
InChIKey: IPLPTZVDWUUJQN-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c5cc3cccc4c1CCCCc1c2cccc5(c2c34)
Standard InChI: InChI=1S/C20H15NO2/c22-21(23)18-11-12-5-3-8-15-13-6-1-2-7-14(13)16-9-4-10-17(18)20(16)19(12)15/h3-5,8-11H,1-2,6-7H2
Stored Murcko scaffold: c1cc2ccc3cccc4c3c2c(c1)c5c4CCCC5

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 · 134998-79-1