Molecule card · MolClass #737

LOPAC 00413

LOPAC 00413: 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: nor-Binaltorphimine dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 737
InChIKey: Not recorded
Canonical SMILES: Oc1ccc2CC%10N(CCC3%11(C(Oc1c23)c%12[nH]c4c(CC9(O)(C6Cc7ccc(O)c8OC4C9(CCN6(CC5CC5))(c78)))c%12(CC%10%11(O))))CC%13CC%13
Standard InChI: null
Stored Murcko scaffold: O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5Cc7c8c([nH]c7C14)C9Oc%10cccc%11c%10C%129CCN(CC%13CC%13)C(C%11)C%12C8

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.

11957626#9583
6603943#9786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 661.787 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.245; 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 · 765