Molecule card · MolClass #23675
ZINC02476560
ZINC02476560: 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
- ZINC02476560Metabolite Likeness · compound_name
- MolClass ID
- 23675
- InChIKey
- BTDGVORSUWUPHA-UHFFFAOYSA-O
- Canonical SMILES
- COc1ccc(cc1)NC3=[N+]C(C)(C)Cc2ccccc23
- Standard InChI
- InChI=1S/C18H20N2O/c1-18(2)12-13-6-4-5-7-16(13)17(20-18)19-14-8-10-15(21-3)11-9-14/h4-11H,12H2,1-3H3,(H,19,20)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)NC2=[NH+]CCc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.741
- 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 · ZINC02476560