Molecule card · MolClass #5116
1955-45-9
1955-45-9: 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
- 5116
- InChIKey
- ULKFLOVGORAZDI-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(COC1(=O))
- Standard InChI
- InChI=1S/C5H8O2/c1-5(2)3-7-4(5)6/h3H2,1-2H3
- Stored Murcko scaffold
- O1[CH]CC1
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.
- NOCAS_M183#4674
- 57-57-8#6474
- 103436517#25270
- CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O#155990
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 100.116 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.355
- 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 · 1955-45-9
Ames Categorization
Dataset #6 · 1955-45-9