Structure of molecule 525

Molecule card · MolClass #525

LOPAC 00287

LOPAC 00287: 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
HaloperidolCompound induced Neuronal Stem Cell Differentiation · compound_name
HaloperidolFlucanozole Synergizer · compound_name
HaloperidolBlood Brain Barrier · compound_name
3559P.falciparum Sensitivity · compound_name
103167216Liver Toxcicity · compound_name
MolClass ID
525
InChIKey
LNEPOXFFQSENCJ-UHFFFAOYSA-N
Canonical SMILES
O=C(CCCN1CCC(O)(CC1)c2ccc(cc2)Cl)c3ccc(F)cc3
Standard InChI
InChI=1S/C21H23ClFNO2/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16/h3-10,26H,1-2,11-15H2
Stored Murcko scaffold
c1ccc(cc1)[CH]CCCN2CCC(c3ccccc3)CC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
40.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.865 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.02
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

active

Model confidence
66.9%
Applicability domain
In domain
Scaffold similarity
86.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
93.6%
Applicability domain
In domain
Scaffold similarity
84.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.3%
Applicability domain
In domain
Scaffold similarity
84.5%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
50.2%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
72.0%
Applicability domain
In domain
Scaffold similarity
71.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
68.0%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
98.3%
Applicability domain
In domain
Scaffold similarity
52.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
62.0%
Applicability domain
In domain
Scaffold similarity
66.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
72.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
80.1%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
86.9%
Applicability domain
Outside domain
Scaffold similarity
44.9%

Recorded

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
In domain
Scaffold similarity
54.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
83.4%
Applicability domain
In domain
Scaffold similarity
89.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 544

  • Flucanozole Synergizer

    Dataset #3 · Haloperidol

  • Toxicity Benchmark

    Dataset #5 · 52-86-8

  • Ames Categorization

    Dataset #6 · 52-86-8

  • Blood Brain Barrier

    Dataset #7 · Haloperidol

  • P.falciparum Sensitivity

    Dataset #8 · 3559

  • Liver Toxcicity

    Dataset #17 · 103167216

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM42