Molecule card · MolClass #1523
Trigonelline
Trigonelline: 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
- Imported compound names
- TrigonellineFlucanozole Synergizer · compound_name
- MolClass ID
- 1523
- InChIKey
- WWNNZCOKKKDOPX-UHFFFAOYSA-N
- Canonical SMILES
- C[n+]1cccc(c1)C(=O)[O-]
- Standard InChI
- InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
- Stored Murcko scaffold
- c1cc[nH+]cc1
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 00224#957
- Pralidoxime chloride#2013
- CETYLPYRIDINIUM CHLORIDE#2071
- 1124-33-0#8699
- 535-83-1#9024
- 26041#11216
- ZINC04388804#23609
- ZINC21981990#23763
- ZINC00268249#23773
- HMDB02730#24078
- HMDB00569#24323
- 26671057#25569
- 26657579#25622
- 861387#26174
- 24802304#26918
- 24822702#28204
- 7976406#30914
- 17509967#31599
- 24814738#32805
- 17511781#35000
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 137.136 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.545
- 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
- 80.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 59.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 90.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.3%
- Applicability domain
- In domain
- Scaffold similarity
- 80.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Trigonelline