Molecule card · MolClass #6695

120-52-5

120-52-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 6695
InChIKey: WMVSVUVZSYRWIY-UHFFFAOYSA-N
Canonical SMILES: O=C(ON=C1C=CC(C=C1)=NOC(=O)c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C20H14N2O4/c23-19(15-7-3-1-4-8-15)25-21-17-11-13-18(14-12-17)22-26-20(24)16-9-5-2-6-10-16/h1-14H
Stored Murcko scaffold: N(O[CH]c1ccccc1)=C2C=CC(=NO[CH]c3ccccc3)C=C2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 346.337 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.622; 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 · 120-52-5