Molecule card · MolClass #28102
24841461
24841461: 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
- 24841461Antifungal Pump Inhibitors · compound_name24841461Mitochondrial Fusion · compound_name
- MolClass ID
- 28102
- InChIKey
- YCOFRPYSZKIPBQ-UHFFFAOYSA-N
- Canonical SMILES
- COC1=CC(=O)OC1(O)(C(=C)C)
- Standard InChI
- InChI=1S/C8H10O4/c1-5(2)8(10)6(11-3)4-7(9)12-8/h4,10H,1H2,2-3H3
- Stored Murcko scaffold
- O1[CH]C=CC1
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.
- Ascorbic acid#1630
- 199536-84-0#2558
- 132059-51-9#2693
- 149418-41-7#2912
- 162050-11-5#2948
- 125974-01-8#3268
- 199536-82-8#3331
- 122551-89-7#3437
- 766-40-5#3634
- 132059-52-0#4117
- 142438-64-0#4128
- 125973-99-1#4334
- 132059-53-1#4560
- 142438-65-1#4833
- 97055-38-4#4979
- 125974-06-3#5162
- 199536-64-6#5805
- 199536-62-4#5980
- NOCAS_M63#6172
- 112309-61-2#6259
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 170.163 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.065
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.2%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 92.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 95.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 76.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.8%
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
- 30.1%
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
- 20.6%
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
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 24841461
Mitochondrial Fusion
Dataset #19 · 24841461