Molecule card · MolClass #24881
0167-0039
0167-0039: 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
- 0167-0039Compound aggregation · compound_name
- MolClass ID
- 24881
- InChIKey
- MWEXFYJNMHVCPG-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc1ccccc1)CN2CCNCC2
- Standard InChI
- InChI=1S/C13H20N2O2/c16-12(10-15-8-6-14-7-9-15)11-17-13-4-2-1-3-5-13/h1-5,12,14,16H,6-11H2
- Stored Murcko scaffold
- O(c1ccccc1)CCCN2CCNCC2
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.
- 1179408#12679
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.522
- 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 · 0167-0039