Molecule card · MolClass #1557
Naringenine
Naringenine: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- NaringenineFlucanozole Synergizer · compound_name
- MolClass ID
- 1557
- InChIKey
- FTVWIRXFELQLPI-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3(O2)
- Standard InChI
- InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2
- Stored Murcko scaffold
- O1c2ccccc2[CH]CC1c3ccccc3
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 01251#1114
- Hesperetin#1761
- NARINGENIN#2250
- 2927290#10308
- 443758#11152
- 3131449#13800
- 3130501#13829
- 2065729#13845
- 26725093#33147
- 24841453#48894
- 22406116#50122
- BTB 14847#65697
- CS(=O)(=O)OC1C(=O)c2ccccc2OC1c1ccc(Br)cc1#151774
- COc1ccc(cc1O)C1CC(=O)c2c(O)cc(O)cc2O1#155433
- Oc1cc(O)c2C(=O)CC(Oc2c1)c1ccc(O)c(O)c1#156044
- COc1ccc(C2CC(=O)c3ccc(OC)cc3O2)cc1#156198
- O=C1CC(Oc2ccccc12)c1ccccc1#156265
- COc1cc(OC)c2C(=O)CC(Oc2c1)c1ccccc1#156371
- Oc1ccc(cc1)C1CC(=O)c2ccccc2O1#156382
- OC1C(Oc2cc(O)ccc2C1=O)c1cc(O)c(O)c(O)c1#156438
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 86.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.029
- 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
- 78.1%
- Applicability domain
- In domain
- Scaffold similarity
- 77.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.3%
- Applicability domain
- In domain
- Scaffold similarity
- 78.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 63.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.9%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 63.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 90.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 59.3%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.4%
- Applicability domain
- In domain
- Scaffold similarity
- 84.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 78.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Naringenine
Toxicity Benchmark
Dataset #5 · 67604-48-2
Ames Categorization
Dataset #6 · 67604-48-2