Molecule card · MolClass #23607
ZINC03730422
ZINC03730422: 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
- ZINC03730422Metabolite Likeness · compound_name
- MolClass ID
- 23607
- InChIKey
- PGNPMTOMERGLRZ-HNNXBMFYSA-P
- Canonical SMILES
- FC(F)(F)c1ccc(c(c1)C(c2cccs2)[N+]3CC[N+]CC3)Cl
- Standard InChI
- InChI=1S/C16H16ClF3N2S/c17-13-4-3-11(16(18,19)20)10-12(13)15(14-2-1-9-23-14)22-7-5-21-6-8-22/h1-4,9-10,15,21H,5-8H2/p+2/t15-/m0/s1
- Stored Murcko scaffold
- s1cccc1C(c2ccccc2)[NH+]3CC[NH2+]CC3
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
- 0
- 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
- 49.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.842 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.314
- 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 · ZINC03730422