Molecule card · MolClass #153257

COc1ccc(cc1)n1c(SCC(=O)NCc2ccccc2)nnc1c1ccccc1

COc1ccc(cc1)n1c(SCC(=O)NCc2ccccc2)nnc1c1ccccc1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 153257
InChIKey: JHUMDYZNGOEPMG-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC=1C=CC=CC1)CSC2=NN=C(C=3C=CC=CC3)N2C4=CC=C(OC)C=C4
Standard InChI: InChI=1S/C24H22N4O2S/c1-30-21-14-12-20(13-15-21)28-23(19-10-6-3-7-11-19)26-27-24(28)31-17-22(29)25-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3,(H,25,29)
Stored Murcko scaffold: n1nc(-c2ccccc2)n(c1SC[CH]NCc3ccccc3)-c4ccccc4

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 9; CDK 2.12 · 2026-10-30
Topological polar surface area: 94.34 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 430.524 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.156; 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: 89.9%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 77.7%
Applicability domain: Outside domain
Scaffold similarity: 46.0%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 66.6%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 92.2%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 53.8%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 26.5%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 26.5%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 23.7%

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: 88.0%
Applicability domain: In domain
Scaffold similarity: 60.9%

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: 27.1%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 76.1%
Applicability domain: Outside domain
Scaffold similarity: 27.3%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 22.9%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 20.3%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 77.8%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.