Molecule card · MolClass #8801

141511-31-1

141511-31-1: 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: 8801
InChIKey: PJRCZCIGJNIRQK-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c5ccc4c(ccc3cc2c(ccc1ccccc12)cc34)c5
Standard InChI: InChI=1S/C22H13NO2/c24-23(25)18-9-10-20-15(11-18)7-8-17-12-21-16(13-22(17)20)6-5-14-3-1-2-4-19(14)21/h1-13H
Stored Murcko scaffold: c1ccc2c(c1)ccc3cc4c(ccc5ccccc54)cc32

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.

53-70-3#5060

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: 323.345 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.978; 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 · 141511-31-1