Structure of molecule 81079

Molecule card · MolClass #81079

KM 07079

KM 07079: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
KM 07079Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
81079
InChIKey
ANLCNFJWTRRZMU-UHFFFAOYSA-N
Canonical SMILES
Cl.CN(C)CC1COc2ccccc2(C1(=O))
Standard InChI
InChI=1S/C12H15NO2.ClH/c1-13(2)7-9-8-15-11-6-4-3-5-10(11)12(9)14;/h3-6,9H,7-8H2,1-2H3;1H
Stored Murcko scaffold
O1c2ccccc2[CH]CC1

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
29.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
241.714 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.669
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
96.0%
Applicability domain
In domain
Scaffold similarity
85.2%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
81.5%
Applicability domain
In domain
Scaffold similarity
90.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
54.4%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
53.4%
Applicability domain
Outside domain
Scaffold similarity
42.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
69.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
86.5%
Applicability domain
Outside domain
Scaffold similarity
40.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
69.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
75.6%
Applicability domain
In domain
Scaffold similarity
74.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.5%
Applicability domain
In domain
Scaffold similarity
83.0%

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
44.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
84.5%
Applicability domain
In domain
Scaffold similarity
73.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · KM 07079