Structure of molecule 715

Molecule card · MolClass #715

LOPAC 00548

LOPAC 00548: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

3 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
MRS 1523Compound induced Neuronal Stem Cell Differentiation · compound_name
3661570P.falciparum Sensitivity · compound_name
3661570HSP90 PPI Inhibition · compound_name
MolClass ID
715
InChIKey
UUSHFEVEROROSP-UHFFFAOYSA-N
Canonical SMILES
CCCOC(=O)c2c(CCC)c(c(CC)nc2(c1ccccc1))C(=O)SCC
Standard InChI
InChI=1S/C23H29NO3S/c1-5-12-17-19(23(26)28-8-4)18(7-3)24-21(16-13-10-9-11-14-16)20(17)22(25)27-15-6-2/h9-11,13-14H,5-8,12,15H2,1-4H3
Stored Murcko scaffold
n1ccccc1-c2ccccc2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
81.56 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.548 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.305
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
69.2%
Applicability domain
In domain
Scaffold similarity
85.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
94.8%
Applicability domain
In domain
Scaffold similarity
84.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
63.5%
Applicability domain
In domain
Scaffold similarity
56.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
74.0%
Applicability domain
In domain
Scaffold similarity
71.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
50.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
39.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
80.0%
Applicability domain
In domain
Scaffold similarity
70.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
66.1%
Applicability domain
In domain
Scaffold similarity
68.4%

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
62.8%

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
Outside domain
Scaffold similarity
32.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
86.2%
Applicability domain
In domain
Scaffold similarity
77.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 743

  • P.falciparum Sensitivity

    Dataset #8 · 3661570

  • HSP90 PPI Inhibition

    Dataset #9 · 3661570