Molecule card · MolClass #23454
ZINC01495950
ZINC01495950: 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
- ZINC01495950Metabolite Likeness · compound_name
- MolClass ID
- 23454
- InChIKey
- OBDWGVSTFOWXAM-JTQLQIEISA-N
- Canonical SMILES
- CCC(CO)NC(=O)c1nc(oc1C(F)(F)F)c2ccccc2
- Standard InChI
- InChI=1S/C15H15F3N2O3/c1-2-10(8-21)19-13(22)11-12(15(16,17)18)23-14(20-11)9-6-4-3-5-7-9/h3-7,10,21H,2,8H2,1H3,(H,19,22)/t10-/m0/s1
- Stored Murcko scaffold
- n1ccoc1-c2ccccc2
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.
- 3037002#17893
- 22408619#37989
- 17406886#38887
- 14727846#39123
- 857399#40858
- 4246522#52166
- 4245002#52179
- CCCCOc1ccc(cc1)c1oc(=O)c(=COCC)n1#151646
- COc1cccc(c1)c1oc(N)c(n1)C#N#154896
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.287 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.578
- 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.
Metabolite Likeness
Dataset #15 · ZINC01495950