Molecule card · MolClass #151578

COc1cccc(c1)N1C=C(C(=O)NCCC(=O)Nc2sc3ccccc3n2)c2ccccc2C1=O

COc1cccc(c1)N1C=C(C(=O)NCCC(=O)Nc2sc3ccccc3n2)c2ccccc2C1=O: 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: 151578
InChIKey: MJEHBLSPHDRMKN-UHFFFAOYSA-N
Canonical SMILES: O=C(NCCC(=O)NC1=NC=2C=CC=CC2S1)C3=CN(C(=O)C=4C=CC=CC43)C=5C=CC=C(OC)C5
Standard InChI: InChI=1S/C27H22N4O4S/c1-35-18-8-6-7-17(15-18)31-16-21(19-9-2-3-10-20(19)26(31)34)25(33)28-14-13-24(32)30-27-29-22-11-4-5-12-23(22)36-27/h2-12,15-16H,13-14H2,1H3,(H,28,33)(H,29,30,32)
Stored Murcko scaffold: n1c(sc2ccccc12)N[CH]CCN[CH]C3=CN([CH]c4ccccc43)c5ccccc5

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: 7; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 9; CDK 2.12 · 2026-10-29
Topological polar surface area: 128.87 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 498.555 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.306; 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: 45.0%

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: 45.8%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 82.9%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 55.1%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.9%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 64.9%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

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: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

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: 37.1%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.5%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.6%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

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

Flu.Synergy

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

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: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 63.8%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.