Molecule card · MolClass #23471
ZINC01708782
ZINC01708782: 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
- ZINC01708782Metabolite Likeness · compound_name
- MolClass ID
- 23471
- InChIKey
- PSFLVVRVXZBCSL-UHFFFAOYSA-O
- Canonical SMILES
- Cc2cc(NCc1ccc(c(c1)Cl)Cl)[n+]c3ccccc23
- Standard InChI
- InChI=1S/C17H14Cl2N2/c1-11-8-17(21-16-5-3-2-4-13(11)16)20-10-12-6-7-14(18)15(19)9-12/h2-9H,10H2,1H3,(H,20,21)/p+1
- Stored Murcko scaffold
- c1ccc(cc1)CNc2ccc3ccccc3[nH+]2
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
- 26.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.221 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.928
- 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 · ZINC01708782