Structure of molecule 228

Molecule card · MolClass #228

LOPAC 00675

LOPAC 00675: 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
ActinoninCompound induced Neuronal Stem Cell Differentiation · compound_name
MolClass ID
228
InChIKey
XJLATMLVMSFZBN-UHFFFAOYSA-N
Canonical SMILES
CCCCCC(CC(=O)NO)C(=O)NC(C(C)C)C(=O)N1CCCC1(CO)
Standard InChI
InChI=1S/C19H35N3O5/c1-4-5-6-8-14(11-16(24)21-27)18(25)20-17(13(2)3)19(26)22-10-7-9-15(22)12-23/h13-15,17,23,27H,4-12H2,1-3H3,(H,20,25)(H,21,24)
Stored Murcko scaffold
[N]1CCCC1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
14
CDK 2.12 · 2026-08-19
Topological polar surface area
118.97 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.499 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.33
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
89.9%
Applicability domain
In domain
Scaffold similarity
100.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.2%
Applicability domain
In domain
Scaffold similarity
91.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.9%
Applicability domain
In domain
Scaffold similarity
76.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
90.1%
Applicability domain
Outside domain
Scaffold similarity
44.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
53.5%
Applicability domain
In domain
Scaffold similarity
95.8%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
90.7%
Applicability domain
In domain
Scaffold similarity
51.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
82.0%
Applicability domain
Outside domain
Scaffold similarity
43.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
95.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
87.2%
Applicability domain
In domain
Scaffold similarity
95.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.2%
Applicability domain
Outside domain
Scaffold similarity
25.4%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
27.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
70.3%
Applicability domain
In domain
Scaffold similarity
95.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 238