Structure of molecule 2137

Molecule card · MolClass #2137

TILORONE

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

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
TILORONECompound accumulation in C. elegans · compound_name
MolClass ID
2137
InChIKey
MPMFCABZENCRHV-UHFFFAOYSA-N
Canonical SMILES
CCN(CC)CCOc1ccc2c3ccc(cc3(C(=O)c2(c1)))OCCN(CC)CC
Standard InChI
InChI=1S/C25H34N2O3/c1-5-26(6-2)13-15-29-19-9-11-21-22-12-10-20(30-16-14-27(7-3)8-4)18-24(22)25(28)23(21)17-19/h9-12,17-18H,5-8,13-16H2,1-4H3
Stored Murcko scaffold
c1ccc-2c(c1)[CH]c3ccccc32

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
42.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.55 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.722
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
64.1%
Applicability domain
In domain
Scaffold similarity
76.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
65.5%
Applicability domain
In domain
Scaffold similarity
76.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.4%
Applicability domain
In domain
Scaffold similarity
51.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
54.1%
Applicability domain
Outside domain
Scaffold similarity
31.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
82.9%
Applicability domain
Outside domain
Scaffold similarity
40.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
75.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.1%
Applicability domain
In domain
Scaffold similarity
55.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
54.5%
Applicability domain
Outside domain
Scaffold similarity
42.9%

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
88.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
68.8%
Applicability domain
In domain
Scaffold similarity
94.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
57.5%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
31.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
80.6%
Applicability domain
Outside domain
Scaffold similarity
48.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound accumulation in C. elegans

    Dataset #4 · -1.235622663826

  • Toxicity Benchmark

    Dataset #5 · 27591-97-5