Molecule card · MolClass #5933

3671-71-4

3671-71-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 5933
InChIKey: JGUPIJPEVJYUIN-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccccc1)N(O)c4ccc3c(Cc2ccccc23)c4
Standard InChI: InChI=1S/C20H15NO2/c22-20(14-6-2-1-3-7-14)21(23)17-10-11-19-16(13-17)12-15-8-4-5-9-18(15)19/h1-11,13,23H,12H2
Stored Murcko scaffold: [N]([CH]c1ccccc1)c2ccc3-c4ccccc4Cc3c2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.333; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 3671-71-4
Ames Categorization
Dataset #6 · 3671-71-4