Molecule card · MolClass #8718
4719-04-4
4719-04-4: 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
- MolClass ID
- 8718
- InChIKey
- HUHGPYXAVBJSJV-UHFFFAOYSA-N
- Canonical SMILES
- OCCN1CN(CCO)CN(CCO)C1
- Standard InChI
- InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2
- Stored Murcko scaffold
- N1CNCNC1
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.
- 2244-21-5#7153
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 70.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 219.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.157
- 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.
Ames Categorization
Dataset #6 · 4719-04-4