Molecule card · MolClass #1695
Tolnaftate
Tolnaftate: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- TolnaftateFlucanozole Synergizer · compound_nameTOLNAFTATECompound accumulation in C. elegans · compound_name5510HSP90 PPI Inhibition · compound_name855906Mitochondrial Fusion · compound_name
- MolClass ID
- 1695
- InChIKey
- FUSNMLFNXJSCDI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N(C)C(Oc2ccc3ccccc3(c2))=S
- Standard InChI
- InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3
- Stored Murcko scaffold
- [N]([CH]Oc1ccc2ccccc2c1)c3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.792
- 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
active
- Model confidence
- 64.5%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 63.9%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 56.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 82.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 67.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.6%
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
- 28.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 67.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Tolnaftate
Compound accumulation in C. elegans
Dataset #4 · -1.51819793972065
HSP90 PPI Inhibition
Dataset #9 · 5510
Mitochondrial Fusion
Dataset #19 · 855906