Molecule card · MolClass #24546
5858-0016
5858-0016: 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
- Imported compound names
- 5858-0016Compound aggregation · compound_name
- MolClass ID
- 24546
- InChIKey
- IGXWUTRBFZLIEO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Oc2c(C)[n+](C)cc1COC(C)(C)OCc12
- Standard InChI
- InChI=1S/C14H20NO4/c1-9-13(19-10(2)16)12-8-18-14(3,4)17-7-11(12)6-15(9)5/h6H,7-8H2,1-5H3/q+1
- Stored Murcko scaffold
- O1COCc2c[nH+]ccc2C1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.731
- 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.
Compound aggregation
Dataset #16 · 5858-0016