Molecule card · MolClass #759
LOPAC 00456
LOPAC 00456: 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
- Naloxone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 759
- InChIKey
- UZHSEJADLWPNLE-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1CCC35(C2Oc4c(O)ccc(CC1C3(O)(CCC2(=O)))c45)
- Standard InChI
- InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2
- Stored Murcko scaffold
- O1c2cccc3c2C45CCNC(C3)C5CC[CH]C14
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.
- Naloxone hydrochloride#1742
- 11957636#9443
- 103770873#25121
- 103250876#25345
- Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(=O)CCC35O)CC=C#153797
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.306
- 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 · 788