Molecule card · MolClass #387
LOPAC 00273
LOPAC 00273: 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
- (±)-SKF-38393 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name147514P.falciparum Sensitivity · compound_name
- MolClass ID
- 387
- InChIKey
- JUDKOGFHZYMDMF-UHFFFAOYSA-N
- Canonical SMILES
- Oc2cc3CCNCC(c1ccccc1)c3(cc2(O))
- Standard InChI
- InChI=1S/C16H17NO2/c18-15-8-12-6-7-17-10-14(13(12)9-16(15)19)11-4-2-1-3-5-11/h1-5,8-9,14,17-19H,6-7,10H2
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3CCNC2
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 00249#230
- LOPAC 00252#344
- LOPAC 00276#407
- LOPAC 00918#501
- LOPAC 01210#988
- LOPAC 01211#1008
- LOPAC 01214#1036
- LOPAC 00310#1051
- LOPAC 00311#1061
- LOPAC 00309#1080
- 11957483#9757
- 6603851#9789
- 6603757#9794
- 6603729#9796
- 6604006#9808
- 907274#18025
- 49646823#28816
- 11532861#45882
- Br.Oc1cc2C(CN(CCc2c(Br)c1O)CC=C)c1ccccc1#153710
- Br.Oc1cc2C(CN(CCc2c(Cl)c1O)CC=C)c1ccccc1#153712
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.377
- 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
- 74.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 71.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 74.6%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 53.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 55.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 72.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 95.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
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
- 38.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 73.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 400
P.falciparum Sensitivity
Dataset #8 · 147514
Auto-fluorescence Prediction
Dataset #13 · 907272