Molecule card · MolClass #23524
ZINC26135368
ZINC26135368: 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
- ZINC26135368Metabolite Likeness · compound_name
- MolClass ID
- 23524
- InChIKey
- OHUKCPKEEGUWAK-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(CN(C)c1cnc2ccccc2(n1))c(OC)c3(OC)
- Standard InChI
- InChI=1S/C19H21N3O3/c1-22(17-11-20-14-7-5-6-8-15(14)21-17)12-13-9-10-16(23-2)19(25-4)18(13)24-3/h5-11H,12H2,1-4H3
- Stored Murcko scaffold
- n1cc(nc2ccccc12)NCc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.086
- 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 · ZINC26135368