Molecule card · MolClass #23683
ZINC05496806
ZINC05496806: 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
- Imported compound names
- ZINC05496806Metabolite Likeness · compound_name
- MolClass ID
- 23683
- InChIKey
- LZKURZUBEKXCTP-LFOGRMRRSA-N
- Canonical SMILES
- CC2(C)(OCC(C=CC=NNc1ccc(cc1)[N+](=O)[O-])O2)
- Standard InChI
- InChI=1S/C14H17N3O4/c1-14(2)20-10-13(21-14)4-3-9-15-16-11-5-7-12(8-6-11)17(18)19/h3-9,13,16H,10H2,1-2H3/b4-3+,15-9+/t13-/m0/s1
- Stored Murcko scaffold
- N(=CC=CC1OCOC1)Nc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 85.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.32
- 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.
Metabolite Likeness
Dataset #15 · ZINC05496806