Molecule card · MolClass #23817
ZINC20525542
ZINC20525542: 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
- ZINC20525542Metabolite Likeness · compound_name
- MolClass ID
- 23817
- InChIKey
- MRMQJIXLEQRFAR-SFHVURJKSA-N
- Canonical SMILES
- Cc1ccc(cc1Cl)NC2CCC(C)(C)c3ccccc23
- Standard InChI
- InChI=1S/C19H22ClN/c1-13-8-9-14(12-17(13)20)21-18-10-11-19(2,3)16-7-5-4-6-15(16)18/h4-9,12,18,21H,10-11H2,1-3H3/t18-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)NC2c3ccccc3CCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.838 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.018
- 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 · ZINC20525542