Molecule card · MolClass #632
LOPAC 01310
LOPAC 01310: 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
- L-162,313Compound induced Neuronal Stem Cell Differentiation · compound_name6603900P.falciparum Sensitivity · compound_name57264287Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 632
- InChIKey
- RINPELQWLUGERM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCOC(=O)NS(=O)(=O)c1c(cc(CC(C)C)s1)c2ccc(cc2)Cn4c(CC)nc3c(C)cc(C)nc34
- Standard InChI
- InChI=1S/C30H38N4O4S2/c1-7-9-14-38-30(35)33-40(36,37)29-25(17-24(39-29)15-19(3)4)23-12-10-22(11-13-23)18-34-26(8-2)32-27-20(5)16-21(6)31-28(27)34/h10-13,16-17,19H,7-9,14-15,18H2,1-6H3,(H,33,35)
- Stored Murcko scaffold
- n1cccc2ncn(c12)Cc3ccc(cc3)-c4cscc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 582.78 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.194
- 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
- 66.5%
- Applicability domain
- In domain
- Scaffold similarity
- 59.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 59.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 92.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 658
P.falciparum Sensitivity
Dataset #8 · 6603900
Antifungal Pump Inhibitors
Dataset #18 · 57264287