Molecule card · MolClass #23504
ZINC03140674
ZINC03140674: 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
- ZINC03140674Metabolite Likeness · compound_name
- MolClass ID
- 23504
- InChIKey
- AVPWZSPRRKKGMO-QHDLCEMNSA-N
- Canonical SMILES
- O=C(COc1ccc(cc1)c2ccccc2)NN=CC=Cc3ccccc3Cl
- Standard InChI
- InChI=1S/C23H19ClN2O2/c24-22-11-5-4-9-20(22)10-6-16-25-26-23(27)17-28-21-14-12-19(13-15-21)18-7-2-1-3-8-18/h1-16H,17H2,(H,26,27)/b10-6+,25-16+
- Stored Murcko scaffold
- N(=CC=Cc1ccccc1)N[CH]COc2ccc(cc2)-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.863 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.51
- 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 · ZINC03140674