Molecule card · MolClass #4081
16533-72-5
16533-72-5: 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
- 4081
- InChIKey
- DCEMCPAKSGRHCN-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C1OC1(C(=O)O)
- Standard InChI
- InChI=1S/C4H4O5/c5-3(6)1-2(9-1)4(7)8/h1-2H,(H,5,6)(H,7,8)
- Stored Murcko scaffold
- O1CC1
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.
- LOPAC 00883#428
- LOPAC 01143#886
- NOCAS_M229#2702
- NOCAS_M419#2934
- NOCAS_M295#3010
- NOCAS_M412#3048
- NOCAS_M539#3112
- 30095-63-7#3209
- NOCAS_M294#3262
- NOCAS_M500#3297
- 75-21-8#3350
- NOCAS_M150#3535
- NOCAS_M184#3590
- NOCAS_M174#3798
- NOCAS_M471#3935
- 26761-45-5#3971
- NOCAS_M245#3976
- 17177-50-3#4158
- 10353-53-4#4200
- 7763-77-1#4299
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 132.072 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.22
- 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 · 16533-72-5