Molecule card · MolClass #28147
24803183
24803183: 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
- 24803183Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28147
- InChIKey
- KPUIORAMYKZOGW-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(C)C3(COC(=O)Nc1ccccc1)(COC(C)C2C3(C))
- Standard InChI
- InChI=1S/C20H27NO3/c1-13-10-14(2)20(11-23-16(4)18(13)15(20)3)12-24-19(22)21-17-8-6-5-7-9-17/h5-10,14-16,18H,11-12H2,1-4H3,(H,21,22)
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)CC23COCC(C=CC2)C3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 329.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.93
- 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
- 90.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 56.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
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
- 38.8%
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
- 28.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24803183