Molecule card · MolClass #16396

1980989

1980989: 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: 16396
InChIKey: LREXEQWHNNEBEC-UHFFFAOYSA-N
Canonical SMILES: CC6Nc4c(oc3nc(c1ccco1)c2COC(C)(C)Cc2c34)C(c5ccc(cc5)Br)C6(C(=O)O)
Standard InChI: InChI=1S/C27H21BrN2O5/c1-13-19(26(31)32)20(14-6-8-15(28)9-7-14)24-23(29-13)21-16-11-27(2,3)34-12-17(16)22(30-25(21)35-24)18-5-4-10-33-18/h4-10H,11-12H2,1-3H3,(H,31,32)
Stored Murcko scaffold: n1ccc(-c2ccccc2)c3oc4nc(-c5occc5)c6c(c4c13)CCOC6

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.371 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.494; 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: 56.8%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.3%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 94.2%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 73.8%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-10-29

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: 29.0%

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: 19.1%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.5%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1980989