Molecule card · MolClass #465
LOPAC 00284
LOPAC 00284: 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
- FluspirileneCompound induced Neuronal Stem Cell Differentiation · compound_nameFluspirilenFlucanozole Synergizer · compound_name3396P.falciparum Sensitivity · compound_name11532937Mitochondrial Fusion · compound_name
- MolClass ID
- 465
- InChIKey
- QOYHHIBFXOOADH-UHFFFAOYSA-N
- Canonical SMILES
- O=C5NCN(c1ccccc1)C45(CCN(CCCC(c2ccc(F)cc2)c3ccc(F)cc3)CC4)
- Standard InChI
- InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)
- Stored Murcko scaffold
- c1ccc(cc1)N2CN[CH]C23CCN(CCCC(c4ccccc4)c5ccccc5)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 475.574 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.206
- 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
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 60.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 74.8%
- Applicability domain
- In domain
- Scaffold similarity
- 70.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.6%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.5%
- Applicability domain
- In domain
- Scaffold similarity
- 52.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 69.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 63.1%
- Applicability domain
- In domain
- Scaffold similarity
- 78.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 480
Flucanozole Synergizer
Dataset #3 · Fluspirilen
P.falciparum Sensitivity
Dataset #8 · 3396
BetaCell Transdifferentiation
Dataset #11 · 23081
Mitochondrial Fusion
Dataset #19 · 11532937