Molecule card · MolClass #23771
ZINC04842946
ZINC04842946: 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
- ZINC04842946Metabolite Likeness · compound_name
- MolClass ID
- 23771
- InChIKey
- RBCSIDRVMWAZPT-UHFFFAOYSA-O
- Canonical SMILES
- O=[N+]([O-])c1ccc(cc1)NCC[N+]Cc2ccco2
- Standard InChI
- InChI=1S/C13H15N3O3/c17-16(18)12-5-3-11(4-6-12)15-8-7-14-10-13-2-1-9-19-13/h1-6,9,14-15H,7-8,10H2/p+1
- Stored Murcko scaffold
- o1cccc1C[NH2+]CCNc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.693
- 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 · ZINC04842946