Molecule card · MolClass #1754
Chrysene-1,4-quinone
Chrysene-1,4-quinone: 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
- Chrysene-1,4-quinoneFlucanozole Synergizer · compound_name
- MolClass ID
- 1754
- InChIKey
- UORKIKBNUWJNJF-UHFFFAOYSA-N
- Canonical SMILES
- O=C4C=CC(=O)c2c4(ccc1c3ccccc3(ccc12))
- Standard InChI
- InChI=1S/C18H10O2/c19-16-9-10-17(20)18-14-6-5-11-3-1-2-4-12(11)13(14)7-8-15(16)18/h1-10H
- Stored Murcko scaffold
- c1ccc2c(c1)ccc3c4ccccc4ccc23
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.
- 37515-51-8#2620
- 3697-24-3#2936
- 67411-86-3#2982
- 63019-40-9#3205
- 95791-46-1#3385
- 63019-39-6#3518
- 103088-83-1#3895
- 218-01-9#3950
- 3351-28-8#4471
- 1705-85-7#4634
- 63019-38-5#4723
- 3351-32-4#4879
- 52171-92-3#5260
- 86827-66-9#5508
- 2304-83-8#5612
- 3351-31-3#5901
- 789-47-9#6014
- 100924-64-9#6129
- 65945-06-4#6269
- 84498-34-0#6397
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.972
- 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
- 80.6%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 77.8%
- Applicability domain
- In domain
- Scaffold similarity
- 59.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.3%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 61.8%
- Applicability domain
- In domain
- Scaffold similarity
- 60.1%
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
- 42.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 50.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Chrysene-1,4-quinone
BetaCell Transdifferentiation
Dataset #11 · 3069524