Molecule card · MolClass #23808
ZINC11569740
ZINC11569740: 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
- ZINC11569740Metabolite Likeness · compound_name
- MolClass ID
- 23808
- InChIKey
- RORSQLBUOXPKLR-UHFFFAOYSA-O
- Canonical SMILES
- Nc1ccc(cc1)N3CC[N+](CCCc2ccccc2(F))CC3
- Standard InChI
- InChI=1S/C19H24FN3/c20-19-6-2-1-4-16(19)5-3-11-22-12-14-23(15-13-22)18-9-7-17(21)8-10-18/h1-2,4,6-10H,3,5,11-15,21H2/p+1
- Stored Murcko scaffold
- c1ccc(cc1)N2CC[NH+](CC2)CCCc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.405
- 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 · ZINC11569740