Molecule card · MolClass #17816
2061664
2061664: 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
- 17816
- InChIKey
- YKHVBWHVBVDQBD-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)Cc1cccs1)Nc2ccc(F)c(F)c2(F)
- Standard InChI
- InChI=1S/C14H10F3NO3S/c15-9-3-4-10(14(17)13(9)16)18-11(19)7-21-12(20)6-8-2-1-5-22-8/h1-5H,6-7H2,(H,18,19)
- Stored Murcko scaffold
- O([CH]Cc1sccc1)C[CH]Nc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.03
- 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 · 2061664