Molecule card · MolClass #1643
Enoxacin
Enoxacin: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- EnoxacinFlucanozole Synergizer · compound_nameenoxacinBlood Brain Barrier · compound_name103216314Liver Toxcicity · compound_name
- MolClass ID
- 1643
- InChIKey
- IDYZIJYBMGIQMJ-UHFFFAOYSA-N
- Canonical SMILES
- CCN2C=C(C(=O)O)C(=O)c1cc(F)c(nc12)N3CCNCC3
- Standard InChI
- InChI=1S/C15H17FN4O3/c1-2-19-8-10(15(22)23)12(21)9-7-11(16)14(18-13(9)19)20-5-3-17-4-6-20/h7-8,17H,2-6H2,1H3,(H,22,23)
- Stored Murcko scaffold
- n1c(ccc2[CH]C=CNc12)N3CCNCC3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.576
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 52.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.3%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 61.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 98.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.3%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Enoxacin
Toxicity Benchmark
Dataset #5 · 74011-58-8
Ames Categorization
Dataset #6 · 74011-58-8
Blood Brain Barrier
Dataset #7 · enoxacin
Liver Toxcicity
Dataset #17 · 103216314