Structure of molecule 775

Molecule card · MolClass #775

LOPAC 00457

LOPAC 00457: 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
Naltrexone hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
775
InChIKey
DQCKKXVULJGBQN-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc2CC4N(CCC35(C(Oc1c23)C(=O)CCC45(O)))CC6CC6
Standard InChI
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2
Stored Murcko scaffold
O1c2cccc3c2C45CCN(CC6CC6)C(C3)C5CC[CH]C14

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
70 Ų
CDK 2.12 · 2026-08-19
Molecular weight
341.402 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.429
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
85.8%
Applicability domain
In domain
Scaffold similarity
71.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
78.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
88.3%
Applicability domain
In domain
Scaffold similarity
85.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
60.1%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
72.0%
Applicability domain
In domain
Scaffold similarity
64.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
70.0%
Applicability domain
Outside domain
Scaffold similarity
49.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
64.1%
Applicability domain
Outside domain
Scaffold similarity
49.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
41.4%

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
Outside domain
Scaffold similarity
39.1%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
64.2%
Applicability domain
In domain
Scaffold similarity
90.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 804