Molecule card · MolClass #995

LOPAC 00305

LOPAC 00305: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

8 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: RisperidoneCompound induced Neuronal Stem Cell Differentiation · compound_name
RisperidoneFlucanozole Synergizer · compound_name
RisperidoneBlood Brain Barrier · compound_name
5073P.falciparum Sensitivity · compound_name
103170825Liver Toxcicity · compound_name
49666400Antifungal Pump Inhibitors · compound_name
26719830Mitochondrial Fusion · compound_name
MolClass ID: 995
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-N
Canonical SMILES: CC=4N=C5CCCCN5(C(=O)C=4(CCN1CCC(CC1)c3noc2cc(F)ccc23))
Standard InChI: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3
Stored Murcko scaffold: n1oc2ccccc2c1C3CCN(CCC4=CN=C5N([CH]4)CCCC5)CC3

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.

9-OH-risperidone#9142

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.596; 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: 94.1%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 86.9%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 80.2%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 65.9%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-10-31

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: 26.1%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1032
Flucanozole Synergizer
Dataset #3 · Risperidone
Blood Brain Barrier
Dataset #7 · Risperidone
P.falciparum Sensitivity
Dataset #8 · 5073
Auto-fluorescence Prediction
Dataset #13 · 1795
Liver Toxcicity
Dataset #17 · 103170825
Antifungal Pump Inhibitors
Dataset #18 · 49666400
Mitochondrial Fusion
Dataset #19 · 26719830