Molecule card · MolClass #9142
9-OH-risperidone
9-OH-risperidone: 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
- 9-OH-risperidoneBlood Brain Barrier · compound_name
- MolClass ID
- 9142
- InChIKey
- PMXMIIMHBWHSKN-LJQANCHMSA-N
- Canonical SMILES
- CC4NC5C(O)CCCN5(C(=O)C4(CCN1CCC(CC1)c3noc2cc(F)ccc23))
- Standard InChI
- InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
- Stored Murcko scaffold
- n1oc2ccccc2c1C3CCN(CCC4=CN=C5N([CH]4)CCCC5)CC3
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.
- LOPAC 00305#995
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 66.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 426.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.642
- 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 · 9-OH-risperidone