Molecule card · MolClass #5048
18234-46-3
18234-46-3: 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
- 5048
- InChIKey
- QIUOVIRIFZOCLL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OCc1cocc2c(C=O)ccc12
- Standard InChI
- InChI=1S/C12H10O4/c1-8(14)16-6-10-5-15-7-12-9(4-13)2-3-11(10)12/h2-5,7H,6H2,1H3
- Stored Murcko scaffold
- o1ccc-2cccc2c1
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.
- 67910-07-0#7407
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.526
- 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 · 18234-46-3
Ames Categorization
Dataset #6 · 18234-46-3