Molecule card · MolClass #406
LOPAC 00699
LOPAC 00699: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
7 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- (-)AmethopterinCompound induced Neuronal Stem Cell Differentiation · compound_nameMethotrexateCompound induced Neuronal Stem Cell Differentiation · compound_namemethotrexateCaco2 Penetration · compound_nameMethotrexateFlucanozole Synergizer · compound_name103164989Liver Toxcicity · compound_name
- MolClass ID
- 406
- InChIKey
- FBOZXECLQNJBKD-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1cnc2nc(N)nc(N)c2(n1))c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O
- Standard InChI
- InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
- Stored Murcko scaffold
- n1cnc2ncc(nc2c1)CNc3ccccc3
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 00621#266
- 59-30-3#5117
- 528-74-5#5650
- Methotrexate#9228
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 210.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 454.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.668
- 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
- 72.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 57.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.1%
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
- 29.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 57.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 419
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 424
Caco2 Penetration
Dataset #2 · methotrexate
Flucanozole Synergizer
Dataset #3 · Methotrexate
Toxicity Benchmark
Dataset #5 · 59-05-2
BetaCell Transdifferentiation
Dataset #11 · 1000064
Liver Toxcicity
Dataset #17 · 103164989