Molecule card · MolClass #11571
1952271
1952271: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 11571
- InChIKey
- DSWHQQBBYQHQIV-UHFFFAOYSA-N
- Canonical SMILES
- C=CCCc1oc(nc1(C(=O)OC))C(NC(=O)C(F)(F)F)C(C)C
- Standard InChI
- InChI=1S/C15H19F3N2O4/c1-5-6-7-9-11(13(21)23-4)19-12(24-9)10(8(2)3)20-14(22)15(16,17)18/h5,8,10H,1,6-7H2,2-4H3,(H,20,22)
- Stored Murcko scaffold
- n1cocc1
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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.073
- 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.
Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1952271
Auto-fluorescence Prediction
Dataset #13 · 1952271