Molecule card · MolClass #9108
Phenserine
Phenserine: 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
- PhenserineBlood Brain Barrier · compound_name
- MolClass ID
- 9108
- InChIKey
- PBHFNBQPZCRWQP-QUCCMNQESA-N
- Canonical SMILES
- CN2CCC3(C)(c1cc(ccc1N(C)C23)OC(=O)Nc4ccccc4)
- Standard InChI
- InChI=1S/C20H23N3O2/c1-20-11-12-22(2)18(20)23(3)17-10-9-15(13-16(17)20)25-19(24)21-14-7-5-4-6-8-14/h4-10,13,18H,11-12H2,1-3H3,(H,21,24)/t18-,20+/m1/s1
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)c2ccc3NC4NCCC4c3c2
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
- 4
- 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
- 44.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.416 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.687
- 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 · Phenserine