Molecule card · MolClass #6738
111955-19-2
111955-19-2: 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
- 6738
- InChIKey
- XDQRJEZGFAUYCK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)N(N=O)C2OCC(O)C(O)C2(O)
- Standard InChI
- InChI=1S/C12H16N2O5/c1-7-2-4-8(5-3-7)14(13-18)12-11(17)10(16)9(15)6-19-12/h2-5,9-12,15-17H,6H2,1H3
- Stored Murcko scaffold
- O1CCCCC1Nc2ccccc2
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.
- 3054-60-2#5517
- 111858-64-1#5708
- 10396-68-6#6446
- 111955-24-9#7233
- 111955-18-1#7817
- 1918401#17099
- 24807265#31963
- 852882#37727
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.344
- 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 · 111955-19-2