Molecule card · MolClass #23852
ZINC16525898
ZINC16525898: 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
- ZINC16525898Metabolite Likeness · compound_name
- MolClass ID
- 23852
- InChIKey
- ZIUGSWJRNODYRH-UHFFFAOYSA-P
- Canonical SMILES
- c1ccc4c(c1)ccc(OCc2ccccc2Cl)c4(C[N+]CC[N+]3CCOCC3)
- Standard InChI
- InChI=1S/C24H27ClN2O2/c25-23-8-4-2-6-20(23)18-29-24-10-9-19-5-1-3-7-21(19)22(24)17-26-11-12-27-13-15-28-16-14-27/h1-10,26H,11-18H2/p+2
- Stored Murcko scaffold
- O(c1ccc2ccccc2c1C[NH2+]CC[NH+]3CCOCC3)Cc4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.953 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.453
- 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 · ZINC16525898