Molecule card · MolClass #23612
ZINC23166611
ZINC23166611: 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
- ZINC23166611Metabolite Likeness · compound_name
- MolClass ID
- 23612
- InChIKey
- ALUDPUJBOPZMPR-DMHSOCPYSA-O
- Canonical SMILES
- C1C4[N+]C2CN3CC4(OC1C23)
- Standard InChI
- InChI=1S/C8H12N2O/c1-4-7-3-10-2-5(9-4)8(10)6(1)11-7/h4-9H,1-3H2/p+1/t4-,5-,6-,7-,8+/m0/s1
- Stored Murcko scaffold
- O1C2CN3CC4[NH2+]C2CC1C34
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 153.202 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.698
- 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 · ZINC23166611