Molecule card · MolClass #7714
111955-14-7
111955-14-7: 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
- 7714
- InChIKey
- ZTPMMIONZIAWQB-GWOFURMSSA-N
- Canonical SMILES
- OCC1OC(C(O)C1(O))N(N=O)c2ccc(cc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H13N3O7/c15-5-8-9(16)10(17)11(21-8)13(12-18)6-1-3-7(4-2-6)14(19)20/h1-4,8-11,15-17H,5H2/t8-,9-,10-,11-/m1/s1
- Stored Murcko scaffold
- O1CCCC1Nc2ccccc2
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.
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 145.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.201
- 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.
Ames Categorization
Dataset #6 · 111955-14-7