Molecule card · MolClass #23876
ZINC12162305
ZINC12162305: 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
- ZINC12162305Metabolite Likeness · compound_name
- MolClass ID
- 23876
- InChIKey
- BPRWQXIAGUKSJM-QGZVFWFLSA-O
- Canonical SMILES
- CC(C[N+]2CCc3nnc(c1ccccc1)n3(CC2))c4ccccc4
- Standard InChI
- InChI=1S/C21H24N4/c1-17(18-8-4-2-5-9-18)16-24-13-12-20-22-23-21(25(20)15-14-24)19-10-6-3-7-11-19/h2-11,17H,12-16H2,1H3/p+1/t17-/m1/s1
- Stored Murcko scaffold
- n1nc2n(c1-c3ccccc3)CC[NH+](CCc4ccccc4)CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.793
- 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 · ZINC12162305