Molecule card · MolClass #9118
Org34167
Org34167: 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
- Org34167Blood Brain Barrier · compound_name
- MolClass ID
- 9118
- InChIKey
- AYDSLXXUAYWCBG-HNNXBMFYSA-N
- Canonical SMILES
- C=CCC(N)c1ccccc1c3noc2ccccc23
- Standard InChI
- InChI=1S/C17H16N2O/c1-2-7-15(18)12-8-3-4-9-13(12)17-14-10-5-6-11-16(14)20-19-17/h2-6,8-11,15H,1,7,18H2/t15-/m0/s1
- Stored Murcko scaffold
- n1oc2ccccc2c1-c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.357
- 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 · Org34167