Molecule card · MolClass #23853
ZINC27468568
ZINC27468568: 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
- ZINC27468568Metabolite Likeness · compound_name
- MolClass ID
- 23853
- InChIKey
- AJUCNPFIRKCWNN-CPEATXCZSA-N
- Canonical SMILES
- O=[N+]([O-])c4cc(C=[N+]CC23(CC1CCC(CC(C1)C2)C3))c([O-])c(c4)Br
- Standard InChI
- InChI=1S/C19H23BrN2O3/c20-17-6-16(22(24)25)5-15(18(17)23)10-21-11-19-7-12-1-2-13(8-19)4-14(3-12)9-19/h5-6,10,12-14,23H,1-4,7-9,11H2/b21-10+/t12-,13+,14?,19?
- Stored Murcko scaffold
- c1ccc(cc1)C=[NH+]CC23CC4CCC(CC(C4)C2)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 407.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.773
- 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 · ZINC27468568