Molecule card · MolClass #2951
103616-17-7
103616-17-7: 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
- 2951
- InChIKey
- XZUDOWCTKOXYCZ-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C=1OC=CC(=O)C=1(O)
- Standard InChI
- InChI=1S/C6H4O5/c7-3-1-2-11-5(4(3)8)6(9)10/h1-2,8H,(H,9,10)
- Stored Murcko scaffold
- O1C=C[CH]C=C1
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.
- 2-PROPYL-3-HYDROXYETHYLENEPYRAN-4-ONE#2107
- 118-71-8#6976
- 501-30-4#7454
- 2060910#17651
- 22414579#25902
- 22400733#26164
- 4256875#27160
- 14719355#37493
- CC1OC=CC(=O)C=1C=CO#156439
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 156.093 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.728
- 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 · 103616-17-7