Molecule card · MolClass #4154

56438-59-6

56438-59-6: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 4154
InChIKey: ULFOYJSPSHRDMV-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CCC2CO2
Standard InChI: InChI=1S/C11H14O2/c1-12-10-5-2-9(3-6-10)4-7-11-8-13-11/h2-3,5-6,11H,4,7-8H2,1H3
Stored Murcko scaffold: O1CC1CCc2ccccc2

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 21.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 178.228 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.988; 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 · 56438-59-6
Ames Categorization
Dataset #6 · 56438-59-6