Molecule card · MolClass #396
LOPAC 00500
LOPAC 00500: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
6 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Clomipramine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameClomipramine hydrochlorideFlucanozole Synergizer · compound_nameClomipramineBlood Brain Barrier · compound_name68539P.falciparum Sensitivity · compound_name855785Mitochondrial Fusion · compound_name
- MolClass ID
- 396
- InChIKey
- GDLIGKIOYRNHDA-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCN2c3ccccc3(CCc1ccc(cc12)Cl)
- Standard InChI
- InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3
- 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 00511#637
- LOPAC 01242#1074
- 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
- 314.853 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.652
- 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 · 409
Flucanozole Synergizer
Dataset #3 · Clomipramine hydrochloride
Blood Brain Barrier
Dataset #7 · Clomipramine
P.falciparum Sensitivity
Dataset #8 · 68539
BetaCell Transdifferentiation
Dataset #11 · 1393
Mitochondrial Fusion
Dataset #19 · 855785