Molecule card · MolClass #5708
111858-64-1
111858-64-1: 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
- 5708
- InChIKey
- IZBRSKWGGZBDQP-UHFFFAOYSA-N
- Canonical SMILES
- O=NN(c1ccc(cc1)C(=O)O)C2OCC(O)C(O)C2(O)
- Standard InChI
- InChI=1S/C12H14N2O7/c15-8-5-21-11(10(17)9(8)16)14(13-20)7-3-1-6(2-4-7)12(18)19/h1-4,8-11,15-17H,5H2,(H,18,19)
- 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
- 10396-68-6#6446
- 111955-19-2#6738
- 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
- 7
- 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
- 139.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 298.249 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.478
- 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 · 111858-64-1