Structure of molecule 1272

Molecule card · MolClass #1272

furosemide

furosemide: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

8 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
furosemideCaco2 Penetration · compound_name
FurosemideFlucanozole Synergizer · compound_name
FUROSEMIDECompound accumulation in C. elegans · compound_name
furosemideBlood Brain Barrier · compound_name
103165562Liver Toxcicity · compound_name
MolClass ID
1272
InChIKey
ZZUFCTLCJUWOSV-UHFFFAOYSA-N
Canonical SMILES
NS(=O)(=O)c1cc(C(O)=O)c(cc1Cl)NCc2ccco2
Standard InChI
InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19)
Stored Murcko scaffold
o1cccc1CNc2ccccc2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
131.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
330.746 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.2
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
86.3%
Applicability domain
In domain
Scaffold similarity
83.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
84.3%
Applicability domain
In domain
Scaffold similarity
79.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
79.7%
Applicability domain
In domain
Scaffold similarity
54.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
In domain
Scaffold similarity
68.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
67.8%
Applicability domain
Outside domain
Scaffold similarity
49.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
81.4%
Applicability domain
Outside domain
Scaffold similarity
43.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
94.0%
Applicability domain
Outside domain
Scaffold similarity
46.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
58.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
97.8%
Applicability domain
In domain
Scaffold similarity
61.5%

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
55.7%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
82.0%
Applicability domain
Outside domain
Scaffold similarity
40.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
56.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Caco2 Penetration

    Dataset #2 · furosemide

  • Flucanozole Synergizer

    Dataset #3 · Furosemide

  • Compound accumulation in C. elegans

    Dataset #4 · -18.7595107541746

  • Toxicity Benchmark

    Dataset #5 · 54-31-9

  • Ames Categorization

    Dataset #6 · 54-31-9

  • Blood Brain Barrier

    Dataset #7 · furosemide

  • Liver Toxcicity

    Dataset #17 · 103165562

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM67