Structure of molecule 1033

Molecule card · MolClass #1033

LOPAC 01196

LOPAC 01196: 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
R(-)-DenopamineCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
1033
InChIKey
VHSBBVZJABQOSG-UHFFFAOYSA-N
Canonical SMILES
COc2ccc(CCNCC(O)c1ccc(O)cc1)cc2(OC)
Standard InChI
InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)CCNCCc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
70.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.38 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.952
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
77.7%
Applicability domain
In domain
Scaffold similarity
81.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
52.4%
Applicability domain
In domain
Scaffold similarity
82.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
58.4%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
60.8%
Applicability domain
In domain
Scaffold similarity
61.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
66.7%
Applicability domain
In domain
Scaffold similarity
72.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
86.0%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
56.0%
Applicability domain
In domain
Scaffold similarity
66.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
76.0%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
70.1%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
75.8%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
41.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
81.7%
Applicability domain
In domain
Scaffold similarity
79.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1072