Structure of molecule 28816

Molecule card · MolClass #28816

49646823

49646823: 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
49646823Antifungal Pump Inhibitors · compound_name
MolClass ID
28816
InChIKey
XIWKEQAHMUGEMX-UHFFFAOYSA-N
Canonical SMILES
OC2(CNCCc1ccccc12)(c3ccccc3)
Standard InChI
InChI=1S/C16H17NO/c18-16(14-7-2-1-3-8-14)12-17-11-10-13-6-4-5-9-15(13)16/h1-9,17-18H,10-12H2
Stored Murcko scaffold
c1ccc(cc1)C2c3ccccc3CCNC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
32.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
239.313 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.766
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
85.0%
Applicability domain
In domain
Scaffold similarity
74.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.4%
Applicability domain
In domain
Scaffold similarity
71.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
71.7%
Applicability domain
In domain
Scaffold similarity
53.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
57.1%
Applicability domain
Outside domain
Scaffold similarity
46.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
63.4%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
86.7%
Applicability domain
Outside domain
Scaffold similarity
46.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
92.0%
Applicability domain
In domain
Scaffold similarity
50.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
84.0%
Applicability domain
In domain
Scaffold similarity
55.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
55.3%
Applicability domain
In domain
Scaffold similarity
56.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
93.6%
Applicability domain
Outside domain
Scaffold similarity
45.0%

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
38.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.7%
Applicability domain
In domain
Scaffold similarity
73.0%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 49646823