Molecule card · MolClass #23763
ZINC21981990
ZINC21981990: 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
- ZINC21981990Metabolite Likeness · compound_name
- MolClass ID
- 23763
- InChIKey
- WADMMVURLOMLRC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(cc[n+]1([O-]))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C6H6N2O4/c1-12-6-4-5(8(10)11)2-3-7(6)9/h2-4H,1H3
- Stored Murcko scaffold
- c1cc[nH+]cc1
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.
- LOPAC 00224#957
- Trigonelline#1523
- Pralidoxime chloride#2013
- CETYLPYRIDINIUM CHLORIDE#2071
- 1124-33-0#8699
- 535-83-1#9024
- 26041#11216
- ZINC04388804#23609
- ZINC00268249#23773
- HMDB02730#24078
- HMDB00569#24323
- 26671057#25569
- 26657579#25622
- 861387#26174
- 24802304#26918
- 24822702#28204
- 7976406#30914
- 17509967#31599
- 24814738#32805
- 17511781#35000
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.123 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.87
- 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 · ZINC21981990