Molecule card · MolClass #153489

CCCC1C(NC(CC1=NO)c1ccccc1)c1ccccc1

CCCC1C(NC(CC1=NO)c1ccccc1)c1ccccc1: 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: 153489
InChIKey: UWBQKEUMMHOFLM-UHFFFAOYSA-N
Canonical SMILES: ON=C1CC(NC(C=2C=CC=CC2)C1CCC)C=3C=CC=CC3
Standard InChI: InChI=1S/C20H24N2O/c1-2-9-17-19(22-23)14-18(15-10-5-3-6-11-15)21-20(17)16-12-7-4-8-13-16/h3-8,10-13,17-18,20-21,23H,2,9,14H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2NC(c3ccccc3)C[CH]C2

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.

17401900#51197
14736748#51565
RJC 03603#81193
CC1C(=NO)CC(c2ccccc2)N(C)C1c1ccccc1#151838

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 4; CDK 2.12 · 2026-10-31
Topological polar surface area: 44.62 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 308.418 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.549; 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

non-active

Model confidence: 88.4%
Applicability domain: In domain
Scaffold similarity: 76.5%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 70.1%
Applicability domain: In domain
Scaffold similarity: 80.2%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 90.0%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.1%
Applicability domain: In domain
Scaffold similarity: 86.8%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.6%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 64.5%
Applicability domain: In domain
Scaffold similarity: 60.9%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 82.1%
Applicability domain: In domain
Scaffold similarity: 69.3%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 60.6%
Applicability domain: In domain
Scaffold similarity: 72.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 63.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.5%
Applicability domain: In domain
Scaffold similarity: 70.6%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: In domain
Scaffold similarity: 62.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 72.3%
Applicability domain: In domain
Scaffold similarity: 54.5%

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: 90.0%
Applicability domain: In domain
Scaffold similarity: 64.3%

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: In domain
Scaffold similarity: 64.9%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 87.3%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 65.0%
Applicability domain: In domain
Scaffold similarity: 62.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 55.8%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 77.7%
Applicability domain: In domain
Scaffold similarity: 55.4%

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: 83.0%
Applicability domain: In domain
Scaffold similarity: 64.5%

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: 97.6%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 79.5%
Applicability domain: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.