Structure of molecule 29279

Molecule card · MolClass #29279

26727760

26727760: 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
26727760Antifungal Pump Inhibitors · compound_name
MolClass ID
29279
InChIKey
SIBXLHIRJPZXDK-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(c(OCC(=O)NN)c2CCCc12)Br
Standard InChI
InChI=1S/C12H15BrN2O2/c1-7-5-10(13)12(17-6-11(16)15-14)9-4-2-3-8(7)9/h5H,2-4,6,14H2,1H3,(H,15,16)
Stored Murcko scaffold
c1ccc2c(c1)CCC2

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
64.35 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.164 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.028
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
93.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
90.8%
Applicability domain
In domain
Scaffold similarity
92.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
55.1%
Applicability domain
In domain
Scaffold similarity
75.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
75.4%
Applicability domain
Outside domain
Scaffold similarity
46.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
99.4%
Applicability domain
In domain
Scaffold similarity
68.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
70.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
86.3%
Applicability domain
In domain
Scaffold similarity
62.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
60.5%
Applicability domain
In domain
Scaffold similarity
53.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
91.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
95.8%
Applicability domain
In domain
Scaffold similarity
91.3%

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
59.3%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
In domain
Scaffold similarity
53.1%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
84.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 26727760