Molecule card · MolClass #53598
CD 03704
CD 03704: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- CD 03704Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 53598
- InChIKey
- KXPUAZODBMOVCC-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ccccc2(Nc1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-])
- Standard InChI
- InChI=1S/C13H9F3N4O4/c14-13(15,16)7-5-10(19(21)22)12(11(6-7)20(23)24)18-9-4-2-1-3-8(9)17/h1-6,18H,17H2
- Stored Murcko scaffold
- c1ccc(cc1)Nc2ccccc2
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 00228#22
- LOPAC 00042#392
- LOPAC 01048#660
- Diclofenac sodium#1400
- Mefenamic acid#1542
- Flufenamic acid#1560
- Tolfenamic acid#1579
- Aceclofenac#1678
- 101-54-2#2434
- 101-67-7#2581
- 101-72-4#2977
- 64808-48-6#3156
- 101-18-8#3477
- 156-10-5#4055
- 101-70-2#4097
- 27758-60-7#5194
- 530-50-7#5420
- 86-30-6#6321
- 15307-79-6#6440
- NOCAS_M458#6682
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.842
- 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
- 75.8%
- Applicability domain
- In domain
- Scaffold similarity
- 81.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 71.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 57.6%
- Applicability domain
- In domain
- Scaffold similarity
- 57.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 76.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 58.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 93.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 54.0%
- Applicability domain
- In domain
- Scaffold similarity
- 93.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
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
- In domain
- Scaffold similarity
- 61.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 03704