Molecule card · MolClass #809

LOPAC 00454

LOPAC 00454: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: Naloxone benzoylhydrazoneCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 809
InChIKey: AKXCFAYOTIEFOH-OVVQPSECSA-N
Canonical SMILES: [H]C35(Oc2c(O)ccc1CC6N(CC=C)CCC3(c12)C6(O)(CCC5(=NNC(=O)c4ccccc4)))
Standard InChI: InChI=1S/C26H27N3O4/c1-2-13-29-14-12-25-21-17-8-9-19(30)22(21)33-23(25)18(10-11-26(25,32)20(29)15-17)27-28-24(31)16-6-4-3-5-7-16/h2-9,20,23,30,32H,1,10-15H2,(H,28,31)/b27-18+
Stored Murcko scaffold: N(N[CH]c1ccccc1)=C2CCC3C4NCCC53c6c(OC25)cccc6C4

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.

9601084#9673
Oc1ccc2CC3N(CCC45C(Oc1c24)C(CCC35O)=NNC(=O)c1ccccc1)CC=C#153795

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.582; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 840