Molecule card · MolClass #496
LOPAC 00192
LOPAC 00192: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
3 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Gallamine triethiodideCompound induced Neuronal Stem Cell Differentiation · compound_nameGallamine triethiodideFlucanozole Synergizer · compound_name6172P.falciparum Sensitivity · compound_name
- MolClass ID
- 496
- InChIKey
- OZLPUNFFCJDMJD-UHFFFAOYSA-N
- Canonical SMILES
- CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1(OCC[N+](CC)(CC)CC)
- Standard InChI
- InChI=1S/C30H60N3O3/c1-10-31(11-2,12-3)22-25-34-28-20-19-21-29(35-26-23-32(13-4,14-5)15-6)30(28)36-27-24-33(16-7,17-8)18-9/h19-21H,10-18,22-27H2,1-9H3/q+3
- Stored Murcko scaffold
- c1ccccc1
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.
- LOPAC 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 21
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 510.817 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.292
- 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 · 512
Flucanozole Synergizer
Dataset #3 · Gallamine triethiodide
P.falciparum Sensitivity
Dataset #8 · 6172