Molecule card · MolClass #3798
NOCAS_M174
NOCAS_M174: 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
- 3798
- InChIKey
- VOZRXNHHFUQHIL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=C)C(=O)OCC1CO1
- Standard InChI
- InChI=1S/C7H10O3/c1-5(2)7(8)10-4-6-3-9-6/h6H,1,3-4H2,2H3
- 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_M471#3935
- 26761-45-5#3971
- NOCAS_M245#3976
- 16533-72-5#4081
- 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
- 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
- 38.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 142.153 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.351
- 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 · NOCAS_M174
Ames Categorization
Dataset #6 · 106-91-2