Molecule card · MolClass #23653
ZINC05385084
ZINC05385084: 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
- ZINC05385084Metabolite Likeness · compound_name
- MolClass ID
- 23653
- InChIKey
- HLGJHYSFBLPOSI-YNZOIEHASA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)C=CC(C)=CC=NN(C)c2ccccc2
- Standard InChI
- InChI=1S/C21H22N2O2/c1-17(15-16-22-23(2)19-7-5-4-6-8-19)9-14-21(24)18-10-12-20(25-3)13-11-18/h4-16H,1-3H3/b14-9+,17-15+,22-16+
- Stored Murcko scaffold
- N(=CC=CC=C[CH]c1ccccc1)Nc2ccccc2
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.412 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.211
- 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 · ZINC05385084