Molecule card · MolClass #24625
2023-0191
2023-0191: 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
- 2023-0191Compound aggregation · compound_name
- MolClass ID
- 24625
- InChIKey
- QXWJNBDFWNZSOV-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c2ccc(cc2(NCCOc1ccccc1))Cl
- Standard InChI
- InChI=1S/C14H13ClN2O3/c15-11-6-7-14(17(18)19)13(10-11)16-8-9-20-12-4-2-1-3-5-12/h1-7,10,16H,8-9H2
- Stored Murcko scaffold
- O(c1ccccc1)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.718 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.767
- 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.
Compound aggregation
Dataset #16 · 2023-0191