Molecule card · MolClass #445

LOPAC 00919

LOPAC 00919: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

6 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: FamotidineCompound induced Neuronal Stem Cell Differentiation · compound_name
FamotidineFlucanozole Synergizer · compound_name
FamotidineBlood Brain Barrier · compound_name
5702160P.falciparum Sensitivity · compound_name
103235689Liver Toxcicity · compound_name
855518Antifungal Pump Inhibitors · compound_name
MolClass ID: 445
InChIKey: XUFQPHANEAPEMJ-UHFFFAOYSA-N
Canonical SMILES: NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1
Standard InChI: InChI=1S/C8H15N7O2S3/c9-6(15-20(12,16)17)1-2-18-3-5-4-19-8(13-5)14-7(10)11/h4H,1-3H2,(H2,9,15)(H2,12,16,17)(H4,10,11,13,14)
Stored Murcko scaffold: n1cscc1

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.

Nizatidine#1403
96-50-4#4027
18640-74-9#6205
288-47-1#6658
121-66-4#8876
Tiotidine#9097
Y-G16#9134
2#9152
3214450#11757
3024372#14918
1411065#16532
1896#20367
103293356#25323
103189241#25402
26662230#28871
842568#28996
22414167#29043
24804093#29305
24820493#29731
860289#30544

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 237.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.449 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.791; 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: 64.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.1%
Applicability domain: In domain
Scaffold similarity: 65.6%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 76.8%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 60.1%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 96.9%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 65.8%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.0%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 20.4%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: In domain
Scaffold similarity: 61.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 460
Flucanozole Synergizer
Dataset #3 · Famotidine
Blood Brain Barrier
Dataset #7 · Famotidine
P.falciparum Sensitivity
Dataset #8 · 5702160
Liver Toxcicity
Dataset #17 · 103235689
Antifungal Pump Inhibitors
Dataset #18 · 855518