Molecule card · MolClass #24507
2092-1154
2092-1154: 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
- 2092-1154Compound aggregation · compound_name
- MolClass ID
- 24507
- InChIKey
- LDKRVZWJEBWBAN-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1cc[n+](cc1)OC(=O)N2CCOCC2
- Standard InChI
- InChI=1S/C12H18N3O3/c1-13(2)11-3-5-15(6-4-11)18-12(16)14-7-9-17-10-8-14/h3-6H,7-10H2,1-2H3/q+1
- Stored Murcko scaffold
- O([CH]N1CCOCC1)[n+]2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.29 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.117
- 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 · 2092-1154