Molecule card · MolClass #24557
8008-7438
8008-7438: 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
- 8008-7438Compound aggregation · compound_name
- MolClass ID
- 24557
- InChIKey
- ZENFBONHKZIOCR-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)CN2N=C(O)C=CC2(=O)
- Standard InChI
- InChI=1S/C11H17N3O3/c1-8-5-13(6-9(2)17-8)7-14-11(16)4-3-10(15)12-14/h3-4,8-9H,5-7H2,1-2H3,(H,12,15)
- Stored Murcko scaffold
- N1=CC=C[CH]N1CN2CCOCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 239.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.627
- 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 · 8008-7438