Molecule card · MolClass #24822
C301-0280
C301-0280: 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
- Imported compound names
- C301-0280Compound aggregation · compound_name
- MolClass ID
- 24822
- InChIKey
- CPFVHVUUUDMFPG-GDNBJRDFSA-N
- Canonical SMILES
- OC(=CC(=O)c1ccccc1)C(=O)Nc2ccc(F)cc2
- Standard InChI
- InChI=1S/C16H12FNO3/c17-12-6-8-13(9-7-12)18-16(21)15(20)10-14(19)11-4-2-1-3-5-11/h1-10,20H,(H,18,21)/b15-10-
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=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.
- C301-0281#24823
- JFD 00022#80479
- O=C(Nc1ccccc1)C(O)=CC(=O)c1ccc(Br)cc1#150806
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.27 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.959
- 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.
Compound aggregation
Dataset #16 · C301-0280