Molecule card · MolClass #151366

CN(C)c1ccc(Nc2scc(n2)c2n3C=CC(C)=Cc3nc2C)cc1

CN(C)c1ccc(Nc2scc(n2)c2n3C=CC(C)=Cc3nc2C)cc1: 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: 151366
InChIKey: CJLBQZGTWTUBJP-UHFFFAOYSA-N
Canonical SMILES: N1=C(SC=C1C2=C(N=C3C=C(C=CN32)C)C)NC4=CC=C(C=C4)N(C)C
Standard InChI: InChI=1S/C20H21N5S/c1-13-9-10-25-18(11-13)21-14(2)19(25)17-12-26-20(23-17)22-15-5-7-16(8-6-15)24(3)4/h5-12H,1-4H3,(H,22,23)
Stored Murcko scaffold: n1cc(-c2nc(sc2)Nc3ccccc3)n4ccccc14

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.

17416327#50845
Cc1nc2C=CC=Cn2c1c1csc(Nc2cccc(O)c2)n1#151358
Cc1nc2C=CC=Cn2c1c1csc(Nc2ccc(Cl)cc2)n1#151359
CCN(CC)c1ccc(Nc2scc(n2)c2n3C=CC=Cc3nc2C)cc1#151360
COc1ccccc1Nc1scc(n1)c1n2C=CC(C)=Cc2nc1C#151365
CC(=O)Nc1ccc(Nc2scc(n2)c2n3C=CC(C)=Cc3nc2C)cc1#151367

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 4; CDK 2.12 · 2026-10-29
Topological polar surface area: 73.7 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 363.481 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.942; CDK 2.12 · 2026-10-29

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: 79.7%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 63.0%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 66.9%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.3%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-29

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: 23.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 67.5%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.