Structure of molecule 1700

Molecule card · MolClass #1700

Norcyclobenzaprine

Norcyclobenzaprine: 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
NorcyclobenzaprineFlucanozole Synergizer · compound_name
MolClass ID
1700
InChIKey
XECQQDXTQRYYBH-UHFFFAOYSA-N
Canonical SMILES
CNCCC=C2c3ccccc3(C=Cc1ccccc12)
Standard InChI
InChI=1S/C19H19N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-13,20H,6,14H2,1H3
Stored Murcko scaffold
c1ccc2[CH]c3ccccc3C=Cc2c1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
12.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
261.362 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.975
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
56.1%
Applicability domain
In domain
Scaffold similarity
65.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
82.6%
Applicability domain
In domain
Scaffold similarity
64.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
87.5%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
56.1%
Applicability domain
Outside domain
Scaffold similarity
37.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
71.0%
Applicability domain
Outside domain
Scaffold similarity
43.5%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
46.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
83.6%
Applicability domain
Outside domain
Scaffold similarity
39.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
97.0%
Applicability domain
Outside domain
Scaffold similarity
40.1%

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
56.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
78.9%
Applicability domain
In domain
Scaffold similarity
59.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
61.0%

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
30.3%

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
78.4%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Flucanozole Synergizer

    Dataset #3 · Norcyclobenzaprine