Molecule card · MolClass #456
LOPAC 00930
LOPAC 00930: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- GW2974Compound induced Neuronal Stem Cell Differentiation · compound_nameGW2974Compound accumulation in C. elegans · compound_name6603857P.falciparum Sensitivity · compound_name
- MolClass ID
- 456
- InChIKey
- DYYZXRCFCVDSKD-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)c1cc5c(cn1)ncnc5(Nc4ccc3c(cnn3(Cc2ccccc2))c4)
- Standard InChI
- InChI=1S/C23H21N7/c1-29(2)22-11-19-20(13-24-22)25-15-26-23(19)28-18-8-9-21-17(10-18)12-27-30(21)14-16-6-4-3-5-7-16/h3-13,15H,14H2,1-2H3,(H,25,26,28)
- Stored Murcko scaffold
- n1ccc2c(ncnc2Nc3ccc4c(cnn4Cc5ccccc5)c3)c1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.35
- 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
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 98.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 66.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 76.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
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
- 46.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 57.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 61.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 471
Compound accumulation in C. elegans
Dataset #4 · -0.967695383475473
P.falciparum Sensitivity
Dataset #8 · 6603857