Molecule card · MolClass #9278
cp29
cp29: 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
- cp29Blood Brain Barrier · compound_name
- MolClass ID
- 9278
- InChIKey
- CDKSMVGMMHOIEM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCN1CCC(=O)C(O)C1(C)
- Standard InChI
- InChI=1S/C11H17NO2/c1-3-4-5-7-12-8-6-10(13)11(14)9(12)2/h6,8,14H,3-5,7H2,1-2H3
- Stored Murcko scaffold
- [CH]1C=CNC=C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.65
- 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.
Blood Brain Barrier
Dataset #7 · cp29