Molecule card · MolClass #6213
16053-71-7
16053-71-7: 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
- 6213
- InChIKey
- ZIRSFJVDQYTAEK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c4ccccc4(cc2c3ccccc3(C(O)C(O)c12))
- Standard InChI
- InChI=1S/C19H16O2/c1-11-13-7-3-2-6-12(13)10-16-14-8-4-5-9-15(14)18(20)19(21)17(11)16/h2-10,18-21H,1H3
- Stored Murcko scaffold
- c1ccc2cc3c(cc2c1)-c4ccccc4CC3
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.
- 134109-01-6#4344
- 87480-50-0#5667
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.468
- 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 · 16053-71-7