Molecule card · MolClass #23794
ZINC15779649
ZINC15779649: 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
- ZINC15779649Metabolite Likeness · compound_name
- MolClass ID
- 23794
- InChIKey
- IHBBRAUPBMYUSM-UHFFFAOYSA-P
- Canonical SMILES
- Fc1ccc(cc1(F))C[N+]2CCc3nc(ncc3(C2))N4CCN(CC4)c5cccc[n+]5
- Standard InChI
- InChI=1S/C23H24F2N6/c24-19-5-4-17(13-20(19)25)15-29-8-6-21-18(16-29)14-27-23(28-21)31-11-9-30(10-12-31)22-3-1-2-7-26-22/h1-5,7,13-14H,6,8-12,15-16H2/p+2
- Stored Murcko scaffold
- n1cc2c(nc1N3CCN(c4cccc[nH+]4)CC3)CC[NH+](Cc5ccccc5)C2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.79
- 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 · ZINC15779649