Molecule card · MolClass #18187
2063740
2063740: 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
- 18187
- InChIKey
- ZZHGJPGNSHXDJV-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C1=COCCO1
- Standard InChI
- InChI=1S/C5H6O4/c6-5(7)4-3-8-1-2-9-4/h3H,1-2H2,(H,6,7)
- Stored Murcko scaffold
- O1C=COCC1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 130.099 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.226
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2063740