Molecule card · MolClass #1074
LOPAC 01242
LOPAC 01242: 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
- Trimipramine maleateCompound induced Neuronal Stem Cell Differentiation · compound_nameTrimipramine maleate saltFlucanozole Synergizer · compound_name5282318P.falciparum Sensitivity · compound_name
- MolClass ID
- 1074
- InChIKey
- ZSCDBOWYZJWBIY-UHFFFAOYSA-N
- Canonical SMILES
- CC(CN(C)C)CN2c3ccccc3(CCc1ccccc12)
- Standard InChI
- InChI=1S/C20H26N2/c1-16(14-21(2)3)15-22-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)22/h4-11,16H,12-15H2,1-3H3
- Stored Murcko scaffold
- c1ccc2c(c1)Nc3ccccc3CC2
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 00508#312
- LOPAC 00500#396
- LOPAC 00511#637
- Desmethyldesipramine#9110
- 1917323#12981
- 1917382#12989
- 1917432#12999
- 1236632#13052
- 1541871#17207
- Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12#153813
- Cl.CNCCCN1c2ccccc2CCc2ccccc12#153820
- Cl.CN(C)CCCN1c2ccccc2CCc2ccccc12#153823
- CC(CN(C)C)CN1c2ccccc2CCc2ccccc12.OC(=O)C=CC(O)=O#154084
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 6.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.327
- 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 · 1114
Flucanozole Synergizer
Dataset #3 · Trimipramine maleate salt
P.falciparum Sensitivity
Dataset #8 · 5282318