Structure of molecule 883

Molecule card · MolClass #883

LOPAC 00369

LOPAC 00369: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
L-Glutamic acid, N-phthaloyl-Compound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
883
InChIKey
FEFFSKLJNYRHQN-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CCC(C(=O)O)N1C(=O)c2ccccc2(C1(=O))
Standard InChI
InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)
Stored Murcko scaffold
[N]1[CH]c2ccccc2[CH]1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
111.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.23 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.649
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
91.2%
Applicability domain
In domain
Scaffold similarity
94.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.4%
Applicability domain
In domain
Scaffold similarity
77.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.4%
Applicability domain
In domain
Scaffold similarity
56.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
79.1%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
81.0%
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
56.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
98.4%
Applicability domain
In domain
Scaffold similarity
62.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
66.7%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
86.0%
Applicability domain
In domain
Scaffold similarity
73.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
51.0%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
96.4%
Applicability domain
Outside domain
Scaffold similarity
39.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 914