Molecule card · MolClass #23694
ZINC23310647
ZINC23310647: 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
- ZINC23310647Metabolite Likeness · compound_name
- MolClass ID
- 23694
- InChIKey
- WAGPWQPWIUPQIF-DSYKOEDSSA-O
- Canonical SMILES
- [N+]C1CNC23(CC3(OC=C12))
- Standard InChI
- InChI=1S/C7H10N2O/c8-5-2-9-7-1-6(7)10-3-4(5)7/h3,5-6,9H,1-2,8H2/p+1/t5-,6+,7-/m1/s1
- Stored Murcko scaffold
- O1C=C2CCNC23CC13
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
- 2
- 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
- 48.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 139.175 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.638
- 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 · ZINC23310647