Molecule card · MolClass #5543
111858-68-5
111858-68-5: 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
- 5543
- InChIKey
- PTAFVMYPDHJIFU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(CC2(O)(OCC(O)C(O)C2(O)))N=O
- Standard InChI
- InChI=1S/C13H18N2O6/c1-8-2-4-9(5-3-8)15(14-20)7-13(19)12(18)11(17)10(16)6-21-13/h2-5,10-12,16-19H,6-7H2,1H3
- Stored Murcko scaffold
- O1CCCCC1CNc2ccccc2
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.
- 90866-04-9#5784
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.058
- 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 · 111858-68-5