Structure of molecule 971

Molecule card · MolClass #971

LOPAC 00308

LOPAC 00308: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

6 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
(±)-SulpirideCompound induced Neuronal Stem Cell Differentiation · compound_name
(-)-SulpirideCompound induced Neuronal Stem Cell Differentiation · compound_name
sulpirideCaco2 Penetration · compound_name
SulpirideFlucanozole Synergizer · compound_name
5355P.falciparum Sensitivity · compound_name
103164922Liver Toxcicity · compound_name
MolClass ID
971
InChIKey
BGRJTUBHPOOWDU-UHFFFAOYSA-N
Canonical SMILES
CCN2CCCC2(CNC(=O)c1cc(ccc1(OC))S(N)(=O)=O)
Standard InChI
InChI=1S/C15H23N3O4S/c1-3-18-8-4-5-11(18)10-17-15(19)13-9-12(23(16,20)21)6-7-14(13)22-2/h6-7,9,11H,3-5,8,10H2,1-2H3,(H,17,19)(H2,16,20,21)
Stored Murcko scaffold
c1ccc(cc1)[CH]NCC2NCCC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
110.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.427 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.62
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
93.6%
Applicability domain
In domain
Scaffold similarity
90.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
83.5%
Applicability domain
In domain
Scaffold similarity
84.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.3%
Applicability domain
In domain
Scaffold similarity
80.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
82.8%
Applicability domain
In domain
Scaffold similarity
67.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
67.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
84.7%
Applicability domain
Outside domain
Scaffold similarity
49.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
81.4%
Applicability domain
In domain
Scaffold similarity
61.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
84.8%
Applicability domain
In domain
Scaffold similarity
59.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.7%
Applicability domain
In domain
Scaffold similarity
54.9%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
56.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
78.5%
Applicability domain
In domain
Scaffold similarity
76.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1008

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1047

  • Caco2 Penetration

    Dataset #2 · sulpiride

  • Flucanozole Synergizer

    Dataset #3 · Sulpiride

  • P.falciparum Sensitivity

    Dataset #8 · 5355

  • Liver Toxcicity

    Dataset #17 · 103164922