Molecule card · MolClass #151728

Cc1ccc(C)c(CC2C(C)=Nc3n(ncc3C(=O)NCc3ccc4OCOc4c3)C=2C)c1

Cc1ccc(C)c(CC2C(C)=Nc3n(ncc3C(=O)NCc3ccc4OCOc4c3)C=2C)c1: 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: 151728
InChIKey: GTDQOSKTSLCIDZ-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1=CC=C2OCOC2=C1)C=3C=NN4C3N=C(C(=C4C)CC5=CC(=CC=C5C)C)C
Standard InChI: InChI=1S/C26H26N4O3/c1-15-5-6-16(2)20(9-15)11-21-17(3)29-25-22(13-28-30(25)18(21)4)26(31)27-12-19-7-8-23-24(10-19)33-14-32-23/h5-10,13H,11-12,14H2,1-4H3,(H,27,31)
Stored Murcko scaffold: n1cc(cn2ncc([CH]NCc3ccc4OCOc4c3)c12)Cc5ccccc5

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.

4245105#35434

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: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 77.75 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 442.511 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.32; 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: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 82.4%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 76.2%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

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: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

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: 34.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 52.3%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

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: 30.5%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 66.9%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

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: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

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: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 24.1%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 81.3%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.