Molecule card · MolClass #150934

Cc1cc(C)c2c(N)c3ccccc3nc2n1

Cc1cc(C)c2c(N)c3ccccc3nc2n1: 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: 150934
InChIKey: TZNYLDDNIITWPM-UHFFFAOYSA-N
Canonical SMILES: N=1C2=NC(=CC(=C2C(N)=C3C=CC=CC13)C)C
Standard InChI: InChI=1S/C14H13N3/c1-8-7-9(2)16-14-12(8)13(15)10-5-3-4-6-11(10)17-14/h3-7H,1-2H3,(H2,15,16,17)
Stored Murcko scaffold: n1cccc2cc3ccccc3nc12

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.

24790995#45872

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 0; CDK 2.12 · 2026-10-29
Topological polar surface area: 51.8 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 223.274 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.374; 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: 93.3%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: In domain
Scaffold similarity: 64.0%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 92.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.6%
Applicability domain: In domain
Scaffold similarity: 84.8%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.2%
Applicability domain: In domain
Scaffold similarity: 65.0%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 61.3%
Applicability domain: In domain
Scaffold similarity: 69.8%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 59.6%
Applicability domain: In domain
Scaffold similarity: 66.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 66.4%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 72.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 50.3%
Applicability domain: In domain
Scaffold similarity: 72.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 74.2%
Applicability domain: In domain
Scaffold similarity: 61.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 86.6%
Applicability domain: In domain
Scaffold similarity: 50.6%

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: 77.3%
Applicability domain: In domain
Scaffold similarity: 65.0%

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: In domain
Scaffold similarity: 71.5%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 93.0%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 99.0%
Applicability domain: In domain
Scaffold similarity: 78.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 97.7%
Applicability domain: In domain
Scaffold similarity: 82.8%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 58.0%
Applicability domain: In domain
Scaffold similarity: 71.7%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 89.9%
Applicability domain: In domain
Scaffold similarity: 70.8%

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: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: In domain
Scaffold similarity: 70.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.