Molecule card · MolClass #23720
ZINC04304493
ZINC04304493: 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
- ZINC04304493Metabolite Likeness · compound_name
- MolClass ID
- 23720
- InChIKey
- ZNYIAKXFTKVPDT-IBGZPJMESA-O
- Canonical SMILES
- COc1ccccc1N2CC[N+](CC2)CC3=CC(=O)C(=CO3)OC(C)c4ccccc4
- Standard InChI
- InChI=1S/C25H28N2O4/c1-19(20-8-4-3-5-9-20)31-25-18-30-21(16-23(25)28)17-26-12-14-27(15-13-26)22-10-6-7-11-24(22)29-2/h3-11,16,18-19H,12-15,17H2,1-2H3/p+1/t19-/m0/s1
- Stored Murcko scaffold
- O1C=C(OCc2ccccc2)[CH]C=C1C[NH+]3CCN(c4ccccc4)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 421.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.247
- 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 · ZINC04304493