Molecule card · MolClass #23522
ZINC27082553
ZINC27082553: 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
- ZINC27082553Metabolite Likeness · compound_name
- MolClass ID
- 23522
- InChIKey
- CMFAQEATBAGNPH-LICLKQGHSA-O
- Canonical SMILES
- Cn2cccc2(C(=O)NCC[N+]=Cc1cc(ccc1(O))Cl)
- Standard InChI
- InChI=1S/C15H16ClN3O2/c1-19-8-2-3-13(19)15(21)18-7-6-17-10-11-9-12(16)4-5-14(11)20/h2-5,8-10,20H,6-7H2,1H3,(H,18,21)/p+1/b17-10+
- Stored Murcko scaffold
- c1ccc(cc1)C=[NH+]CCN[CH]c2ccc[nH]2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.768 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.783
- 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 · ZINC27082553