Molecule card · MolClass #23599
ZINC23329874
ZINC23329874: 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
- ZINC23329874Metabolite Likeness · compound_name
- MolClass ID
- 23599
- InChIKey
- OCHHFKRFQZKKDU-VSFKITGGSA-P
- Canonical SMILES
- [N+]CC1CC1[N+]3C2CNCC23
- Standard InChI
- InChI=1S/C8H15N3/c9-2-5-1-6(5)11-7-3-10-4-8(7)11/h5-8,10H,1-4,9H2/p+2/t5-,6-,7-,8+,11?/m1/s1
- Stored Murcko scaffold
- N1CC2C(C1)[NH+]2C3CC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 155.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.653
- 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 · ZINC23329874