Molecule card · MolClass #4685
220168-39-8
220168-39-8: 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
- MolClass ID
- 4685
- InChIKey
- CWFVZMIGLFGLCL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C21H17NO4/c23-20(18-12-6-2-7-13-18)22(25-16-17-10-4-1-5-11-17)26-21(24)19-14-8-3-9-15-19/h1-15H,16H2
- Stored Murcko scaffold
- O([CH]c1ccccc1)N(OCc2ccccc2)[CH]c3ccccc3
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.
- 220168-45-6#3058
- 220168-52-5#3649
- 220168-43-4#4273
- 220168-41-2#5806
- 357204-49-0#5826
- 220168-56-9#5897
- 220168-47-8#7219
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 347.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.998
- 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.
Toxicity Benchmark
Dataset #5 · 220168-39-8