Molecule card · MolClass #23562
ZINC23179926
ZINC23179926: 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
- ZINC23179926Metabolite Likeness · compound_name
- MolClass ID
- 23562
- InChIKey
- GYGMLVKHXKGWHL-ZTYPAOSTSA-P
- Canonical SMILES
- [N+]C1CC3C[N+]CC23(NC12)
- Standard InChI
- InChI=1S/C7H13N3/c8-5-1-4-2-9-3-7(4)6(5)10-7/h4-6,9-10H,1-3,8H2/p+2/t4-,5-,6-,7+/m0/s1
- Stored Murcko scaffold
- N1C2CCC3C[NH2+]CC123
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 141.214 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.627
- 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 · ZINC23179926