Molecule card · MolClass #17611
1952400
1952400: 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
- 17611
- InChIKey
- PXDSNOJOTIEEGQ-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc(CCC(=O)NCCO)cc1cc(oc12)C3(O)(CCCC3)
- Standard InChI
- InChI=1S/C19H25NO5/c1-24-15-11-13(4-5-17(22)20-8-9-21)10-14-12-16(25-18(14)15)19(23)6-2-3-7-19/h10-12,21,23H,2-9H2,1H3,(H,20,22)
- Stored Murcko scaffold
- o1c2ccccc2cc1C3CCCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.558
- 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 · 1952400