Molecule card · MolClass #23491
ZINC02486880
ZINC02486880: 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
- ZINC02486880Metabolite Likeness · compound_name
- MolClass ID
- 23491
- InChIKey
- OUJBCSAFUZEXMG-INIZCTEOSA-N
- Canonical SMILES
- COC(=O)C(NC(=O)c1cccs1)(C2=C(O)CC(C)(C)CC2(=O))C(F)(F)F
- Standard InChI
- InChI=1S/C17H18F3NO5S/c1-15(2)7-9(22)12(10(23)8-15)16(14(25)26-3,17(18,19)20)21-13(24)11-5-4-6-27-11/h4-6,22H,7-8H2,1-3H3,(H,21,24)/t16-/m0/s1
- Stored Murcko scaffold
- s1cccc1[CH]NCC2=CCCC[CH]2
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
- 6
- 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
- 120.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 405.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.369
- 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 · ZINC02486880