Molecule card · MolClass #17840
1920946
1920946: 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
- 17840
- InChIKey
- LIRMYHSDJZTHOV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(O)(c1ccc(o1)C3CC3(C2CC2))C(F)(F)F
- Standard InChI
- InChI=1S/C15H17F3O4/c1-2-21-13(19)14(20,15(16,17)18)12-6-5-11(22-12)10-7-9(10)8-3-4-8/h5-6,8-10,20H,2-4,7H2,1H3
- Stored Murcko scaffold
- o1cccc1C2CC2C3CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.58
- 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 · 1920946