Molecule card · MolClass #7321

2461-42-9

2461-42-9: 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: 7321
InChIKey: QYYCPWLLBSSFBW-UHFFFAOYSA-N
Canonical SMILES: c1ccc3c(c1)cccc3(OCC2CO2)
Standard InChI: InChI=1S/C13H12O2/c1-2-6-12-10(4-1)5-3-7-13(12)15-9-11-8-14-11/h1-7,11H,8-9H2
Stored Murcko scaffold: O(c1cccc2ccccc12)CC3OC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 200.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.84; 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 · 2461-42-9
Ames Categorization
Dataset #6 · 56715-28-7