Structure of molecule 1465

Molecule card · MolClass #1465

Laudanosine (R,S)

Laudanosine (R,S): 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
Laudanosine (R,S)Flucanozole Synergizer · compound_name
MolClass ID
1465
InChIKey
KGPAYJZAMGEDIQ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))CC2c3cc(OC)c(cc3(CCN2(C)))OC
Standard InChI
InChI=1S/C21H27NO4/c1-22-9-8-15-12-20(25-4)21(26-5)13-16(15)17(22)10-14-6-7-18(23-2)19(11-14)24-3/h6-7,11-13,17H,8-10H2,1-5H3
Stored Murcko scaffold
c1ccc(cc1)CC2NCCc3ccccc32

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
40.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
357.444 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.982
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
82.6%
Applicability domain
In domain
Scaffold similarity
85.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
58.2%
Applicability domain
In domain
Scaffold similarity
76.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
74.6%
Applicability domain
In domain
Scaffold similarity
62.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
71.6%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
85.4%
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
75.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
53.9%
Applicability domain
In domain
Scaffold similarity
56.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
82.0%
Applicability domain
In domain
Scaffold similarity
60.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
68.0%
Applicability domain
In domain
Scaffold similarity
73.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
55.4%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
66.8%
Applicability domain
In domain
Scaffold similarity
59.6%

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
44.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
71.0%
Applicability domain
In domain
Scaffold similarity
69.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Laudanosine (R,S)