Molecule card · MolClass #9273
cp107
cp107: 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
- cp107Blood Brain Barrier · compound_name
- MolClass ID
- 9273
- InChIKey
- PGAVJEVPRWLSBG-UHFFFAOYSA-N
- Canonical SMILES
- CCC1C(O)C(=O)CCN1(CCCCO)
- Standard InChI
- InChI=1S/C11H17NO3/c1-2-9-11(15)10(14)5-7-12(9)6-3-4-8-13/h5,7,13,15H,2-4,6,8H2,1H3
- 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
- 4
- 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
- 57.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.258 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.081
- 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 · cp107