Molecule card · MolClass #16680
1924874
1924874: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 16680
- InChIKey
- YBJCOYYAEPJXRS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N3CC(=O)N=C3(Nc2nc(C)cc(C)n2)
- Standard InChI
- InChI=1S/C16H17N5O/c1-10-5-4-6-13(7-10)21-9-14(22)19-16(21)20-15-17-11(2)8-12(3)18-15/h4-8H,9H2,1-3H3,(H,17,18,19,20,22)
- Stored Murcko scaffold
- n1cccnc1NC2=N[CH]CN2c3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.34 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.17
- 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
- 96.4%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 64.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 54.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 1924874