Molecule card · MolClass #5478

122088-20-4

122088-20-4: 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: 5478
InChIKey: RRNUOFSFFDAAFY-UHFFFAOYSA-N
Canonical SMILES: OC4C=Cc3ccc2nc5ccc1ccccc1c5(cc2c3C4(O))
Standard InChI: InChI=1S/C21H15NO2/c23-19-10-7-13-6-9-18-16(20(13)21(19)24)11-15-14-4-2-1-3-12(14)5-8-17(15)22-18/h1-11,19,21,23-24H
Stored Murcko scaffold: n1c2ccc3ccccc3c2cc4c1ccc5C=CCCc54

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.

106589-50-8#2944
122088-20-4#8311

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.151; 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.

Toxicity Benchmark
Dataset #5 · 122088-20-4