Molecule card · MolClass #31113
14734870
14734870: 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
- 14734870Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31113
- InChIKey
- MWUQJNWOZSVCLP-UHFFFAOYSA-N
- Canonical SMILES
- CC4(C)(CC(C)(c1ccccc1)c2ccccc2N4(C(=O)C3CCCO3))
- Standard InChI
- InChI=1S/C23H27NO2/c1-22(2)16-23(3,17-10-5-4-6-11-17)18-12-7-8-13-19(18)24(22)21(25)20-14-9-15-26-20/h4-8,10-13,20H,9,14-16H2,1-3H3
- Stored Murcko scaffold
- O1CCCC1[CH]N2c3ccccc3C(c4ccccc4)CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.001
- 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
- 78.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.3%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 71.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 94.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 69.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
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
- 35.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 14734870