Structure of molecule 1020

Molecule card · MolClass #1020

LOPAC 01314

LOPAC 01314: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

3 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Ropinirole hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
SKF101468Blood Brain Barrier · compound_name
68727P.falciparum Sensitivity · compound_name
MolClass ID
1020
InChIKey
UHSKFQJFRQCDBE-UHFFFAOYSA-N
Canonical SMILES
CCCN(CCC)CCc1cccc2NC(=O)Cc12
Standard InChI
InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
Stored Murcko scaffold
c1ccc2c(c1)N[CH]C2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
32.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
260.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.254
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
91.6%
Applicability domain
In domain
Scaffold similarity
98.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
68.4%
Applicability domain
In domain
Scaffold similarity
98.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
72.3%
Applicability domain
In domain
Scaffold similarity
64.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
59.8%
Applicability domain
In domain
Scaffold similarity
76.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
76.7%
Applicability domain
In domain
Scaffold similarity
81.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
74.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
94.1%
Applicability domain
Outside domain
Scaffold similarity
48.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
58.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
79.0%
Applicability domain
In domain
Scaffold similarity
78.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
55.6%
Applicability domain
In domain
Scaffold similarity
73.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.2%
Applicability domain
Outside domain
Scaffold similarity
47.6%

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
38.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
76.1%
Applicability domain
In domain
Scaffold similarity
78.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1059

  • Blood Brain Barrier

    Dataset #7 · SKF101468

  • P.falciparum Sensitivity

    Dataset #8 · 68727