Molecule card · MolClass #6020
303-45-7
303-45-7: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 3503HSP90 PPI Inhibition · compound_name103235556Liver Toxcicity · compound_name
- MolClass ID
- 6020
- InChIKey
- QBKSWRVVCFFDOT-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4(c3(O))
- Standard InChI
- InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)-c3ccc4ccccc4c3
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.
- 159416-83-8#4242
- 161221-84-7#4653
- 28164-57-0#6841
- 39093-14-6#7148
- 1920465#13504
- CC(=O)O.Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O#155874
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 155.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 518.556 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.16
- 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
active
- Model confidence
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 75.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 68.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 79.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 71.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 76.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.4%
- Applicability domain
- In domain
- Scaffold similarity
- 88.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 50.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 67.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 303-45-7
Ames Categorization
Dataset #6 · 303-45-7
HSP90 PPI Inhibition
Dataset #9 · 3503
BetaCell Transdifferentiation
Dataset #11 · 829
Liver Toxcicity
Dataset #17 · 103235556