Molecule card · MolClass #4366
514-78-3
514-78-3: 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
- 4366
- InChIKey
- FDSDTBUPSURDBL-UHFFFAOYSA-N
- Canonical SMILES
- CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)(C))C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)(C)
- Standard InChI
- InChI=1S/C40H52O2/c1-29(17-13-19-31(3)21-23-35-33(5)37(41)25-27-39(35,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-36-34(6)38(42)26-28-40(36,9)10/h11-24H,25-28H2,1-10H3
- Stored Murcko scaffold
- C(=CC=CC=CC=CC=CC1=C[CH]CCC1)C=CC=CC=CC=CC2=C[CH]CCC2
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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 564.841 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 10.788
- 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
- 52.3%
- Applicability domain
- In domain
- Scaffold similarity
- 65.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 74.4%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 74.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 73.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.6%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 514-78-3