Molecule card · MolClass #23521
ZINC07328014
ZINC07328014: 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
- ZINC07328014Metabolite Likeness · compound_name
- MolClass ID
- 23521
- InChIKey
- CQUHLZURXIFITO-SNVBAGLBSA-O
- Canonical SMILES
- CC(C=1NC(=O)c2ccccc2(N=1))[N+](C)Cc3ccc(Cl)s3
- Standard InChI
- InChI=1S/C16H16ClN3OS/c1-10(20(2)9-11-7-8-14(17)22-11)15-18-13-6-4-3-5-12(13)16(21)19-15/h3-8,10H,9H2,1-2H3,(H,18,19,21)/p+1/t10-/m1/s1
- Stored Murcko scaffold
- N=1c2ccccc2[CH]NC1C[NH2+]Cc3sccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.845 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.844
- 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 · ZINC07328014