Molecule card · MolClass #2803
60687-93-6
60687-93-6: 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
- 2803
- InChIKey
- IHLWXZNPOVMUFQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(=O)O)c(C(=O)O)c4(C(=O)c3(c2(O)))
- Standard InChI
- InChI=1S/C26H19NO12/c1-8(28)27-5-4-9-2-3-12(29)10(6-9)15-22(33)19-18(24(35)23(15)34)20(31)11-7-13(30)16(25(36)37)17(26(38)39)14(11)21(19)32/h2-3,6-7,29-30,33-35H,4-5H2,1H3,(H,27,28)(H,36,37)(H,38,39)
- Stored Murcko scaffold
- c1ccc(cc1)-c2ccc3cc4ccccc4cc3c2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 13
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 8
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 238.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 537.43 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.394
- 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
- 72.9%
- Applicability domain
- In domain
- Scaffold similarity
- 73.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 52.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 75.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 87.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 59.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.2%
- Applicability domain
- In domain
- Scaffold similarity
- 87.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 52.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 60687-93-6