Molecule card · MolClass #23627
ZINC21412732
ZINC21412732: 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
- ZINC21412732Metabolite Likeness · compound_name
- MolClass ID
- 23627
- InChIKey
- SPCMSYGEMFGXPJ-UHFFFAOYSA-O
- Canonical SMILES
- C1=CC[C-]2OC=NNC2(=[N+]C1)
- Standard InChI
- InChI=1S/C7H8N3O/c1-2-4-8-7-6(3-1)11-5-9-10-7/h1-2,5H,3-4H2,(H,8,10)/q-1/p+1
- Stored Murcko scaffold
- N1=CO[C-]2C(N1)=[NH+]CC=CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 151.166 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.895
- 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 · ZINC21412732