Structure of molecule 1468

Molecule card · MolClass #1468

Lobeline alpha (-) hydrochoride

Lobeline alpha (-) hydrochoride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Lobeline alpha (-) hydrochorideFlucanozole Synergizer · compound_name
101615P.falciparum Sensitivity · compound_name
MolClass ID
1468
InChIKey
MXYUKLILVYORSK-HBMCJLEFSA-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/t19-,20+,21-/m0/s1
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.

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 Ų
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.

  • Flucanozole Synergizer

    Dataset #3 · Lobeline alpha (-) hydrochoride

  • P.falciparum Sensitivity

    Dataset #8 · 101615