Molecule card · MolClass #23536
ZINC01640635
ZINC01640635: 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
- ZINC01640635Metabolite Likeness · compound_name
- MolClass ID
- 23536
- InChIKey
- MWRINUZNYDPFBG-GASCZTMLSA-P
- Canonical SMILES
- O=C2C(CCCC2(C[N+]1CCCC1))C[N+]3CCCC3
- Standard InChI
- InChI=1S/C16H28N2O/c19-16-14(12-17-8-1-2-9-17)6-5-7-15(16)13-18-10-3-4-11-18/h14-15H,1-13H2/p+2/t14-,15+
- Stored Murcko scaffold
- [CH]1C(CCCC1C[NH+]2CCCC2)C[NH+]3CCCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.06
- 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 · ZINC01640635