Molecule card · MolClass #2611
53940-49-1
53940-49-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 2611
- InChIKey
- WQAPNRUAKQGQLB-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))CC2CO2
- Standard InChI
- InChI=1S/C10H12O3/c1-12-10-5-7(2-3-9(10)11)4-8-6-13-8/h2-3,5,8,11H,4,6H2,1H3
- Stored Murcko scaffold
- O1CC1Cc2ccccc2
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.
- 27602-80-8#2765
- 62826-28-2#4095
- 36519-91-2#6108
- 18458-01-0#6324
- 4436-24-2#6895
- 51410-45-8#7036
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.956
- 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 · 53940-49-1
Ames Categorization
Dataset #6 · 53940-49-1