Molecule card · MolClass #776
LOPAC 00458
LOPAC 00458: 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
- Nalbuphine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 776
- InChIKey
- NETZHAKZCGBWSS-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc2CC4N(CCC35(C(Oc1c23)C(O)CCC45(O)))CC6CCC6
- Standard InChI
- InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2
- Stored Murcko scaffold
- O1c2cccc3c2C45CCN(CC6CCC6)C(C3)C5CCCC14
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.
- Nalbuphine hydrochloride#1481
- 11957645#9440
- 26719724#35617
- Cl.OC1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC1CCC1)c45#153799
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.141
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 805