Molecule card · MolClass #617

LOPAC 01018

LOPAC 01018: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

5 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: LoratadineCompound induced Neuronal Stem Cell Differentiation · compound_name
loratadineBlood Brain Barrier · compound_name
3957P.falciparum Sensitivity · compound_name
56424146Antifungal Pump Inhibitors · compound_name
855843Mitochondrial Fusion · compound_name
MolClass ID: 617
InChIKey: JCCNYMKQOSZNPW-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)N1CCC(CC1)=C3c4ccc(cc4(CCc2cccnc23))Cl
Standard InChI: InChI=1S/C22H23ClN2O2/c1-2-27-22(26)25-12-9-15(10-13-25)20-19-8-7-18(23)14-17(19)6-5-16-4-3-11-24-21(16)20/h3-4,7-8,11,14H,2,5-6,9-10,12-13H2,1H3
Stored Murcko scaffold: n1cccc2c1C(c3ccccc3CC2)=C4CC[N]CC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.884 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.817; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 65.6%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.8%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 70.4%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-10-30

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-10-30

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: In domain
Scaffold similarity: 53.9%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 641
Blood Brain Barrier
Dataset #7 · loratadine
P.falciparum Sensitivity
Dataset #8 · 3957
Antifungal Pump Inhibitors
Dataset #18 · 56424146
Mitochondrial Fusion
Dataset #19 · 855843