Molecule card · MolClass #353

LOPAC 00586

LOPAC 00586: 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: Diacylglycerol kinase inhibitor ICompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID: 353
InChIKey: MFVJXLPANKSLLD-UHFFFAOYSA-N
Canonical SMILES: CC=5N=C1N(C=CS1)C(=O)C=5(CCN2CCC(CC2)=C(c3ccccc3)c4ccc(F)cc4)
Standard InChI: InChI=1S/C27H26FN3OS/c1-19-24(26(32)31-17-18-33-27(31)29-19)13-16-30-14-11-22(12-15-30)25(20-5-3-2-4-6-20)21-7-9-23(28)10-8-21/h2-10,17-18H,11-16H2,1H3
Stored Murcko scaffold: N=1C=C([CH]N2C=CSC12)CCN3CCC(=C(c4ccccc4)c5ccccc5)CC3

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.

LOPAC 00535#1004

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 459.58 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.48; 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

active

Model confidence: 56.8%
Applicability domain: In domain
Scaffold similarity: 63.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 64.1%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 76.0%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 50.2%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 95.8%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 22.3%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 55.3%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 365