Molecule card · MolClass #414

LOPAC 00035

LOPAC 00035: 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: DipyridamoleCompound induced Neuronal Stem Cell Differentiation · compound_name
DipyridamoleFlucanozole Synergizer · compound_name
DIPYRIDAMOLECompound accumulation in C. elegans · compound_name
3108P.falciparum Sensitivity · compound_name
103242914Liver Toxcicity · compound_name
MolClass ID: 414
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Canonical SMILES: OCCN(CCO)c3nc1c(nc(nc1N2CCCCC2)N(CCO)CCO)c(n3)N4CCCCC4
Standard InChI: InChI=1S/C24H40N8O4/c33-15-11-31(12-16-34)23-26-20-19(21(27-23)29-7-3-1-4-8-29)25-24(32(13-17-35)14-18-36)28-22(20)30-9-5-2-6-10-30/h33-36H,1-18H2
Stored Murcko scaffold: n1cnc(c2ncnc(c12)N3CCCCC3)N4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 504.627 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.76; 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: 58.3%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.1%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 60.4%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 73.3%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.9%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 72.5%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 56.3%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 24.6%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 428
Flucanozole Synergizer
Dataset #3 · Dipyridamole
Compound accumulation in C. elegans
Dataset #4 · -7.65127862049118
P.falciparum Sensitivity
Dataset #8 · 3108
BetaCell Transdifferentiation
Dataset #11 · 1301
Liver Toxcicity
Dataset #17 · 103242914