Molecule card · MolClass #23537
ZINC31424758
ZINC31424758: 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
- ZINC31424758Metabolite Likeness · compound_name
- MolClass ID
- 23537
- InChIKey
- IBOZZWGMZPMXBO-FQUUOJAGSA-O
- Canonical SMILES
- COC(=O)C2C3CCC(CC2(c1ccc(cc1)I))[N+]3
- Standard InChI
- InChI=1S/C15H18INO2/c1-19-15(18)14-12(8-11-6-7-13(14)17-11)9-2-4-10(16)5-3-9/h2-5,11-14,17H,6-8H2,1H3/p+1/t11-,12-,13+,14-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2CC3CCC(C2)[NH2+]3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.201
- 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 · ZINC31424758