Molecule card · MolClass #26914
26728152
26728152: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26728152Antifungal Pump Inhibitors · compound_nameCD 10677Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 26914
- InChIKey
- ICAXSMQUIXVHPP-UHFFFAOYSA-N
- Canonical SMILES
- N=C(CC1CC1(Cl)Cl)NOC(=O)c2ccccc2
- Standard InChI
- InChI=1S/C12H12Cl2N2O2/c13-12(14)7-9(12)6-10(15)16-18-11(17)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H2,15,16)
- Stored Murcko scaffold
- O([CH]c1ccccc1)N[CH]CC2CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.142 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.593
- 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
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.7%
- Applicability domain
- In domain
- Scaffold similarity
- 79.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 63.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 57.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 96.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 67.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 63.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
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
- 27.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26728152
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 10677