Molecule card · MolClass #633

LOPAC 01007

LOPAC 01007: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: alpha-Lobeline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 633
InChIKey: MXYUKLILVYORSK-UHFFFAOYSA-N
Canonical SMILES: CN2C(CCCC2(CC(O)c1ccccc1))CC(=O)c3ccccc3
Standard InChI: InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]CC2NC(CCc3ccccc3)CCC2

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.

Lobeline alpha (-) hydrochoride#1468
Cl.CN1C(CCCC1CC(=O)c1ccccc1)CC(O)c1ccccc1#153981

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 40.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.982; 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 · 659