Molecule card · MolClass #17544

1636765

1636765: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17544
InChIKey: FWPWJKIMYCTOOI-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CCN3COc2c(cc(c1CCCNc12)Cl)C3)cc4(OC)
Standard InChI: InChI=1S/C21H21ClN2O3/c1-25-18-6-5-14(10-19(18)26-2)7-9-24-12-15-11-17(22)16-4-3-8-23-20(16)21(15)27-13-24/h3-6,8,10-11H,7,9,12-13H2,1-2H3
Stored Murcko scaffold: n1cccc2ccc3c(OCN(C3)CCc4ccccc4)c12

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 43.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.857 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.349; 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: 94.7%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.4%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.3%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-10-29

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: 31.8%

Recorded 2026-10-29

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Proliferation

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1636765