Molecule card · MolClass #4784
574-06-1
574-06-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 4784
- InChIKey
- QRWAIZJYJNLOPG-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC(c1ccccc1)C(=O)c2ccccc2
- Standard InChI
- InChI=1S/C16H14O3/c1-12(17)19-16(14-10-6-3-7-11-14)15(18)13-8-4-2-5-9-13/h2-11,16H,1H3
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Cc2ccccc2
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.
- ANGOLENSIN (R)#2171
- ONONETIN#2182
- 119-53-9#6753
- HMDB04629#24148
- 17388603#51277
- 856372#52431
- 845300#52512
- COc1ccc(CC(=O)c2ccc(O)cc2O)cc1OC#152793
- Oc1ccc(c(O)c1)C(=O)Cc1cccc(Cl)c1#152798
- Cc1c(O)ccc(C(=O)Cc2ccccc2)c1O#152801
- CCc1cc(c(O)cc1O)C(=O)Cc1ccc(F)cc1#152802
- Oc1ccc(c(O)c1)C(=O)Cc1ccc(F)cc1#152811
- CCc1cc(c(O)cc1O)C(=O)Cc1ccccc1#152835
- Oc1ccc(C(=O)Cc2ccccc2)c(O)c1O#152847
- Cc1c(O)ccc(c1O)C(=O)Cc1ccc(F)cc1#152867
- Cc1ccccc1CC(=O)c1ccc(O)cc1O#152869
- Oc1ccc(c(O)c1)C(=O)Cc1ccc(Br)cc1#152871
- COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1OC#152879
- CCOc1ccc(CC(=O)c2ccc(O)cc2O)cc1#152892
- Oc1ccc(c(O)c1)C(=O)Cc1ccccc1F#152896
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 254.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.177
- 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 · 574-06-1