Structure of molecule 460

Molecule card · MolClass #460

LOPAC 00901

LOPAC 00901: 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

Imported compound names
EstroneCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
460
InChIKey
DNXHEGUUPJUMQT-UHFFFAOYSA-N
Canonical SMILES
[H]C23(CCC4(C)(C(=O)CCC4([H])(C3([H])(CCc1cc(O)ccc12))))
Standard InChI
InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3
Stored Murcko scaffold
c1ccc2c(c1)CCC3C2CCC4[CH]CCC43

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
37.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
270.367 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.625
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
78.5%
Applicability domain
In domain
Scaffold similarity
88.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.3%
Applicability domain
In domain
Scaffold similarity
95.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
51.3%
Applicability domain
In domain
Scaffold similarity
82.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
79.0%
Applicability domain
Outside domain
Scaffold similarity
43.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
53.5%
Applicability domain
In domain
Scaffold similarity
81.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
94.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
96.1%
Applicability domain
Outside domain
Scaffold similarity
48.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
56.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
99.0%
Applicability domain
In domain
Scaffold similarity
87.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
96.1%
Applicability domain
In domain
Scaffold similarity
86.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
68.0%
Applicability domain
In domain
Scaffold similarity
61.7%

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
In domain
Scaffold similarity
61.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
76.1%
Applicability domain
In domain
Scaffold similarity
86.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 475