Molecule card · MolClass #152184

Cc1ccccc1NCC(=O)NN=Cc1ccc2ccccc2c1

Cc1ccccc1NCC(=O)NN=Cc1ccc2ccccc2c1: 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: 152184
InChIKey: YJCYRXDHHNTWHX-UHFFFAOYSA-N
Canonical SMILES: O=C(NN=CC=1C=CC=2C=CC=CC2C1)CNC=3C=CC=CC3C
Standard InChI: InChI=1S/C20H19N3O/c1-15-6-2-5-9-19(15)21-14-20(24)23-22-13-16-10-11-17-7-3-4-8-18(17)12-16/h2-13,21H,14H2,1H3,(H,23,24)
Stored Murcko scaffold: N(=Cc1ccc2ccccc2c1)N[CH]CNc3ccccc3

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.

Cc1ccc(NCC(=O)NN=Cc2ccc3ccccc3c2)cc1#152288

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 6; CDK 2.12 · 2026-10-30
Topological polar surface area: 53.49 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 317.385 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.899; CDK 2.12 · 2026-10-30

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: 90.6%
Applicability domain: In domain
Scaffold similarity: 52.0%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 79.4%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 95.5%
Applicability domain: In domain
Scaffold similarity: 84.7%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 60.4%
Applicability domain: In domain
Scaffold similarity: 64.1%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 89.2%
Applicability domain: In domain
Scaffold similarity: 79.4%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.5%
Applicability domain: In domain
Scaffold similarity: 65.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 96.9%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 51.9%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-30

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: 43.2%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-10-30

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: 41.0%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.