Molecule card · MolClass #5540
81-54-9
81-54-9: 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
- MolClass ID
- 5540
- InChIKey
- BBNQQADTFFCFGB-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cc(O)c2C(=O)c3ccccc3(C(=O)c2(c1(O)))
- Standard InChI
- InChI=1S/C14H8O5/c15-8-5-9(16)14(19)11-10(8)12(17)6-3-1-2-4-7(6)13(11)18/h1-5,15-16,19H
- Stored Murcko scaffold
- c1ccc2cc3ccccc3cc2c1
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.
- LOPAC 00595#498
- LOPAC 01057#711
- DANTRON#2066
- ALIZARIN#2106
- CHRYSOPHANOL#2142
- ANTHRACENE-9-CARBOXYLIC ACID#2279
- DIACERIN#2280
- EMODIC ACID#2334
- 112022-06-7#2557
- 34331-95-8#2598
- 117-02-2#2794
- 2417-77-8#2797
- 16430-32-3#2900
- 130942-88-0#2985
- 117-79-3#2993
- 716-53-0#3009
- 10387-13-0#3060
- 52021-61-1#3070
- 1468-95-7#3079
- 84-65-1#3172
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.051
- 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
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 77.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 60.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 94.1%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 54.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 95.0%
- Applicability domain
- In domain
- Scaffold similarity
- 92.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 92.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 95.5%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
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
- In domain
- Scaffold similarity
- 64.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 81-54-9
Ames Categorization
Dataset #6 · 81-54-9