Molecule card · MolClass #15542
1920977
1920977: 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
- 15542
- InChIKey
- OYFUGVPSYKTDJD-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OI(OC(=O)C(F)(F)F)c2ccccc12
- Standard InChI
- InChI=1S/C9H4F3IO4/c10-9(11,12)8(15)17-13-6-4-2-1-3-5(6)7(14)16-13/h1-4H
- Stored Murcko scaffold
- O1Ic2ccccc2[CH]1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.026 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.921
- 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 · 1920977