Molecule card · MolClass #23527
ZINC19423449
ZINC19423449: 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
- ZINC19423449Metabolite Likeness · compound_name
- MolClass ID
- 23527
- InChIKey
- ZZXVDSIMVGJESY-VXGBXAGGSA-M
- Canonical SMILES
- COC1CC(C(=O)[O-])N(C1)C(=O)Cc2cccc(F)c2
- Standard InChI
- InChI=1S/C14H16FNO4/c1-20-11-7-12(14(18)19)16(8-11)13(17)6-9-3-2-4-10(15)5-9/h2-5,11-12H,6-8H2,1H3,(H,18,19)/p-1/t11-,12-/m1/s1
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]N2CCCC2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.541
- 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 · ZINC19423449