Molecule card · MolClass #3348
112022-10-3
112022-10-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3348
- InChIKey
- ARFOZXZKCVQFNM-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCNC(=O)c2cccc1Oc3ccccc3(Oc12)
- Standard InChI
- InChI=1S/C17H18N2O3/c1-19(2)11-10-18-17(20)12-6-5-9-15-16(12)22-14-8-4-3-7-13(14)21-15/h3-9H,10-11H2,1-2H3,(H,18,20)
- Stored Murcko scaffold
- O1c2ccccc2Oc3ccccc13
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.
- 1746-01-6#3605
- 3268-87-9#3863
- 33857-26-0#5292
- 262-12-4#6621
- 71400-33-4#7963
- 71400-34-5#8068
- 71712-70-4#8606
- 38178-41-5#8747
- 71721-78-3#8837
- 1918954#13279
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.952
- 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 · 112022-10-3
Ames Categorization
Dataset #6 · 112022-10-3