Molecule card · MolClass #151086

O=C1NC=C(NC(=O)c2ccc3c(=O)n(c(=O)c3c2)c2ccc(cc2)C(=O)c2ccccc2)C(=O)N1

O=C1NC=C(NC(=O)c2ccc3c(=O)n(c(=O)c3c2)c2ccc(cc2)C(=O)c2ccccc2)C(=O)N1: 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: 151086
InChIKey: YGSHWGLPISCDOX-UHFFFAOYSA-N
Canonical SMILES: O=C1NC=C(NC(=O)C2=CC=C3C(=O)N(C(=O)C3=C2)C4=CC=C(C=C4)C(=O)C=5C=CC=CC5)C(=O)N1
Standard InChI: InChI=1S/C26H16N4O6/c31-21(14-4-2-1-3-5-14)15-6-9-17(10-7-15)30-24(34)18-11-8-16(12-19(18)25(30)35)22(32)28-20-13-27-26(36)29-23(20)33/h1-13H,(H,28,32)(H2,27,29,33,36)
Stored Murcko scaffold: c1ccc(cc1)[CH]c2ccc(cc2)-n3cc4ccc([CH]NC5=CN[CH]N[CH]5)cc4c3

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: 10; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-29
Rotatable bonds: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 141.75 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 480.429 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.082; 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: 39.7%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 60.8%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 60.1%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 56.9%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 59.6%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 70.9%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

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: 34.7%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

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: 72.6%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

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: 35.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.8%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-29

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: 33.6%

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: 77.0%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

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: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.