Molecule card · MolClass #151604

O=C(Cc1ccc(cc1)N1C(=O)N(CC2=CC(=O)N3C=CC=CC3=N2)c2ccsc2C1=O)NCc1occc1

O=C(Cc1ccc(cc1)N1C(=O)N(CC2=CC(=O)N3C=CC=CC3=N2)c2ccsc2C1=O)NCc1occc1: 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: 151604
InChIKey: WUHCMMHOMNXUQL-UHFFFAOYSA-N
Canonical SMILES: O=C1C=C(N=C2C=CC=CN12)CN3C(=O)N(C(=O)C=4SC=CC43)C5=CC=C(C=C5)CC(=O)NCC=6OC=CC6
Standard InChI: InChI=1S/C28H21N5O5S/c34-24(29-16-21-4-3-12-38-21)14-18-6-8-20(9-7-18)33-27(36)26-22(10-13-39-26)32(28(33)37)17-19-15-25(35)31-11-2-1-5-23(31)30-19/h1-13,15H,14,16-17H2,(H,29,34)
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C=C1CN3[CH]N([CH]c4sccc43)c5ccc(cc5)C[CH]NCc6occc6

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 8; CDK 2.12 · 2026-10-29
Topological polar surface area: 143.77 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 539.564 g/mol; CDK 2.12 · 2026-10-29
XLogP: 0.765; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.7%
Applicability domain: In domain
Scaffold similarity: 73.1%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 71.3%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 58.1%
Applicability domain: Outside domain
Scaffold similarity: 31.1%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 66.6%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 84.6%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

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: 31.1%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 27.3%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 93.4%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

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: 28.0%

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: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 28.9%

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: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 22.2%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 61.8%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.