Structure of molecule 1177

Molecule card · MolClass #1177

LOPAC 00074

LOPAC 00074: 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
TracazolateCompound induced Neuronal Stem Cell Differentiation · compound_name
Tracazolate hydrochlorideFlucanozole Synergizer · compound_name
5522P.falciparum Sensitivity · compound_name
MolClass ID
1177
InChIKey
PCTRYMLLRKWXGF-UHFFFAOYSA-N
Canonical SMILES
CCCCNc1c2cnn(CC)c2(nc(C)c1(C(=O)OCC))
Standard InChI
InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)
Stored Murcko scaffold
n1cc2cccnc2[nH]1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
69.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
304.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.951
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
93.6%
Applicability domain
In domain
Scaffold similarity
90.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
71.5%
Applicability domain
In domain
Scaffold similarity
90.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
85.9%
Applicability domain
Outside domain
Scaffold similarity
43.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
28.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
64.2%
Applicability domain
Outside domain
Scaffold similarity
35.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
50.0%
Applicability domain
Outside domain
Scaffold similarity
43.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
72.4%
Applicability domain
Outside domain
Scaffold similarity
47.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
32.7%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.6%
Applicability domain
Outside domain
Scaffold similarity
32.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
55.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1221

  • Flucanozole Synergizer

    Dataset #3 · Tracazolate hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 5522