Structure of molecule 1558

Molecule card · MolClass #1558

Isoconazole

Isoconazole: 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
IsoconazoleFlucanozole Synergizer · compound_name
MolClass ID
1558
InChIKey
MPIPASJGOJYODL-UHFFFAOYSA-N
Canonical SMILES
c3cc(c(COC(Cn1ccnc1)c2ccc(cc2Cl)Cl)c(c3)Cl)Cl
Standard InChI
InChI=1S/C18H14Cl4N2O/c19-12-4-5-13(17(22)8-12)18(9-24-7-6-23-11-24)25-10-14-15(20)2-1-3-16(14)21/h1-8,11,18H,9-10H2
Stored Murcko scaffold
n1ccn(c1)CC(OCc2ccccc2)c3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
27.05 Ų
CDK 2.12 · 2026-08-19
Molecular weight
416.129 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.087
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
85.9%
Applicability domain
In domain
Scaffold similarity
64.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.4%
Applicability domain
In domain
Scaffold similarity
62.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
73.8%
Applicability domain
In domain
Scaffold similarity
51.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
70.4%
Applicability domain
Outside domain
Scaffold similarity
37.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
76.3%
Applicability domain
Outside domain
Scaffold similarity
40.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
70.0%
Applicability domain
Outside domain
Scaffold similarity
35.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
85.0%
Applicability domain
Outside domain
Scaffold similarity
46.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
90.9%
Applicability domain
Outside domain
Scaffold similarity
38.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.0%
Applicability domain
Outside domain
Scaffold similarity
39.3%

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
24.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
67.5%
Applicability domain
Outside domain
Scaffold similarity
49.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Isoconazole