Molecule card · MolClass #5806
220168-41-2
220168-41-2: 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
- 5806
- InChIKey
- NWSMMTBDQVBUEX-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C22H19NO5/c1-26-20-14-12-19(13-15-20)22(25)28-23(21(24)18-10-6-3-7-11-18)27-16-17-8-4-2-5-9-17/h2-15H,16H2,1H3
- 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
- 220168-39-8#4685
- 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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.913
- 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 · 220168-41-2