Molecule card · MolClass #745
LOPAC 00055
LOPAC 00055: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- MetrifudilCompound induced Neuronal Stem Cell Differentiation · compound_name4549312P.falciparum Sensitivity · compound_name
- MolClass ID
- 745
- InChIKey
- OOEMZCZWZXHBKW-UHFFFAOYSA-N
- Canonical SMILES
- Cc4ccccc4(CNc3ncnc1c3(ncn1C2OC(CO)C(O)C2(O)))
- Standard InChI
- InChI=1S/C18H21N5O4/c1-10-4-2-3-5-11(10)6-19-16-13-17(21-8-20-16)23(9-22-13)18-15(26)14(25)12(7-24)27-18/h2-5,8-9,12,14-15,18,24-26H,6-7H2,1H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OCCC3)c1NCc4ccccc4
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 00021#160
- LOPAC 00024#205
- LOPAC 00817#279
- LOPAC 00047#612
- 40297-54-9#9015
- 24867507#9363
- 24867472#9369
- 11957503#9480
- 103344811#25290
- 56463287#29395
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 125.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.193
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.5%
- Applicability domain
- In domain
- Scaffold similarity
- 71.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 59.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 61.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 81.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 86.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 774
P.falciparum Sensitivity
Dataset #8 · 4549312