Molecule card · MolClass #154338

N#CCCC1(CCC#N)c2ccccc2c2ccccc21

N#CCCC1(CCC#N)c2ccccc2c2ccccc21: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 154338
InChIKey: COWHDUMHYFLLER-UHFFFAOYSA-N
Canonical SMILES: N#CCCC1(C=2C=CC=CC2C=3C=CC=CC31)CCC#N
Standard InChI: InChI=1S/C19H16N2/c20-13-5-11-19(12-6-14-21)17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10H,5-6,11-12H2
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2

Registry normalization: IMPORTED_CDK_2_12. 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.

N- (9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE (NPC-15199)#2343
96563-09-6#2687
2784-86-3#2762
96563-10-9#2767
525-64-4#3363
53-95-2#3476
7083-63-8#3627
61064-66-2#3680
153-78-6#3685
63224-45-3#3742
2523-37-7#3787
389104-59-0#3871
1838-56-8#3932
1147-55-3#4064
6344-63-4#4245
96563-07-4#4248
304-28-9#4329
525-03-1#4352
64724-48-7#4591
7151-65-7#4644

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 4; CDK 2.12 · 2026-10-31
Topological polar surface area: 47.58 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 272.344 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.002; CDK 2.12 · 2026-10-31

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

active

Model confidence: 79.7%
Applicability domain: In domain
Scaffold similarity: 59.3%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 87.0%
Applicability domain: In domain
Scaffold similarity: 58.6%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 76.1%
Applicability domain: In domain
Scaffold similarity: 76.0%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.3%
Applicability domain: In domain
Scaffold similarity: 76.3%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 57.6%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 85.1%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.6%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 52.1%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 75.1%

Recorded 2026-10-31

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin+

Model confidence: 61.9%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-10-31

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 72.7%
Applicability domain: In domain
Scaffold similarity: 58.6%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 86.5%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-31

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 74.9%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 87.7%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 77.0%
Applicability domain: In domain
Scaffold similarity: 88.8%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 85.1%
Applicability domain: In domain
Scaffold similarity: 94.6%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 88.8%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-10-31

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

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: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.7%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.