Molecule card · MolClass #4156

523-50-2

523-50-2: 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: 4156
InChIKey: XDROKJSWHURZGO-UHFFFAOYSA-N
Canonical SMILES: O=C2C=Cc3ccc1occc1c3(O2)
Standard InChI: InChI=1S/C11H6O3/c12-10-4-2-7-1-3-9-8(5-6-13-9)11(7)14-10/h1-6H
Stored Murcko scaffold: o1ccc2c1ccc3C=C[CH]Oc32

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 186.164 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.817; 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 · 523-50-2
Ames Categorization
Dataset #6 · 523-50-2