Molecule card · MolClass #23829
ZINC12530663
ZINC12530663: 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
- ZINC12530663Metabolite Likeness · compound_name
- MolClass ID
- 23829
- InChIKey
- DHEOMBKOAAXADR-YZSQISJMSA-N
- Canonical SMILES
- CC(=NNC(=O)c2cn(nc2(c1ccccc1))c3ccccc3)c4ccccc4Cl
- Standard InChI
- InChI=1S/C24H19ClN4O/c1-17(20-14-8-9-15-22(20)25)26-27-24(30)21-16-29(19-12-6-3-7-13-19)28-23(21)18-10-4-2-5-11-18/h2-16H,1H3,(H,27,30)/b26-17+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]c2cn(nc2-c3ccccc3)-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.888 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.714
- 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 · ZINC12530663