Molecule card · MolClass #23780
ZINC14292633
ZINC14292633: 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
- ZINC14292633Metabolite Likeness · compound_name
- MolClass ID
- 23780
- InChIKey
- XXIMSLYBXYJPBH-LURJTMIESA-O
- Canonical SMILES
- CN2C(=O)CC([N+]C1CC1)C2(=O)
- Standard InChI
- InChI=1S/C8H12N2O2/c1-10-7(11)4-6(8(10)12)9-5-2-3-5/h5-6,9H,2-4H2,1H3/p+1/t6-/m0/s1
- Stored Murcko scaffold
- [N]1[CH]CC([CH]1)[NH2+]C2CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 169.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.614
- 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 · ZINC14292633