Molecule card · MolClass #6590
77-06-5
77-06-5: 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
- MolClass ID
- 6590
- InChIKey
- IXORZMNAPKEEDV-UHFFFAOYSA-N
- Canonical SMILES
- C=C5CC13(CC5(O)(CCC1C24(C=CC(O)C(C)(C(=O)O2)C4(C3(C(=O)O)))))
- Standard InChI
- InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)
- Stored Murcko scaffold
- O1[CH]C2CC=CC13C2CC45C[CH]C(CCC34)C5
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.
- Gibberellic acid#1976
- 77-06-5#8957
- 2060138#15332
- HMDB03559#24107
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.595
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 84.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 61.3%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 84.3%
- Applicability domain
- In domain
- Scaffold similarity
- 82.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 97.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.7%
- Applicability domain
- In domain
- Scaffold similarity
- 74.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 73.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 77-06-5