Molecule card · MolClass #4240
13909-09-6
13909-09-6: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 46500621Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 4240
- InChIKey
- FVLVBPDQNARYJU-UHFFFAOYSA-N
- Canonical SMILES
- CC1CCC(CC1)NC(=O)N(CCCl)N=O
- Standard InChI
- InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)
- Stored Murcko scaffold
- C1CCCCC1
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 00333#80
- LOPAC 00590#524
- LOPAC 01081#756
- Tranexamic acid#1528
- Quinic acid#2020
- NOCAS_M498#2566
- 1551-44-6#2583
- 98-94-2#2828
- 77-95-2#3420
- 15356-70-4#3973
- 86334-96-5#4053
- NOCAS_M550#4477
- NOCAS_M537#4703
- 3385-21-5#4728
- 86334-95-4#4884
- 112653-29-9#4972
- 80-47-7#5421
- 3173-53-3#5448
- 108-93-0#5473
- 13010-47-4#5561
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 247.722 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.886
- 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
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 83.6%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 60.1%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 94.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 94.5%
- Applicability domain
- In domain
- Scaffold similarity
- 91.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 84.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.9%
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
- 79.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 13909-09-6
Ames Categorization
Dataset #6 · 13909-09-6
Antifungal Pump Inhibitors
Dataset #18 · 46500621