Molecule card · MolClass #23445
ZINC31314135
ZINC31314135: 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
- ZINC31314135Metabolite Likeness · compound_name
- MolClass ID
- 23445
- InChIKey
- UANQOODZFUAFSF-UHFFFAOYSA-O
- Canonical SMILES
- O=C(NCc1ccc([n+]c1)N2CCCC2)c3ccc4OCOc4(c3)
- Standard InChI
- InChI=1S/C18H19N3O3/c22-18(14-4-5-15-16(9-14)24-12-23-15)20-11-13-3-6-17(19-10-13)21-7-1-2-8-21/h3-6,9-10H,1-2,7-8,11-12H2,(H,20,22)/p+1
- Stored Murcko scaffold
- O1c2ccc([CH]NCc3ccc([nH+]c3)N4CCCC4)cc2OC1
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.975
- 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 · ZINC31314135