Molecule card · MolClass #30233
24820442
24820442: 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
- 24820442Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30233
- InChIKey
- NLGLQIPKEXMYSA-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(C)[n+](C)n4(CC(O)Cn2c3ccccc3(c1ccccc12))
- Standard InChI
- InChI=1S/C21H24N3O/c1-15-12-16(2)24(22(15)3)14-17(25)13-23-20-10-6-4-8-18(20)19-9-5-7-11-21(19)23/h4-12,17,25H,13-14H2,1-3H3/q+1
- Stored Murcko scaffold
- c1ccc2c(c1)c3ccccc3n2CCCn4ccc[nH+]4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.559
- 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
- 88.4%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 65.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 58.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
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
- 40.9%
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
- 31.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24820442