Molecule card · MolClass #23833
ZINC15673875
ZINC15673875: 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
- ZINC15673875Metabolite Likeness · compound_name
- MolClass ID
- 23833
- InChIKey
- WRCRUVGNZMMIPH-UHFFFAOYSA-N
- Canonical SMILES
- COCCCN(Cc1ccco1)C(=O)c2noc3c4ccccc4(OCc23)
- Standard InChI
- InChI=1S/C20H20N2O5/c1-24-10-5-9-22(12-14-6-4-11-25-14)20(23)18-16-13-26-17-8-3-2-7-15(17)19(16)27-21-18/h2-4,6-8,11H,5,9-10,12-13H2,1H3
- Stored Murcko scaffold
- n1oc2-c3ccccc3OCc2c1[CH][N]Cc4occc4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.417
- 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 · ZINC15673875