Molecule card · MolClass #26090
24780405
24780405: 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
- 24780405Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26090
- InChIKey
- MUADWFSXXPVRAV-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)N3NC2(CCCCC2)NC3=S
- Standard InChI
- InChI=1S/C13H17N3S/c17-12-14-13(9-5-2-6-10-13)15-16(12)11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H,14,17)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]NC3(N2)CCCCC3
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.
- 14743594#40850
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.385
- 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
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 73.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.2%
- Applicability domain
- In domain
- Scaffold similarity
- 63.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 90.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 76.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 65.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
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
- 25.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24780405