Molecule card · MolClass #150974

COC(=O)c1ccc2C(=O)N(CCc3ccc(cc3)S(N)(=O)=O)C(SCC(=O)Nc3ccc(cc3)N(C)C)=Nc2c1

COC(=O)c1ccc2C(=O)N(CCc3ccc(cc3)S(N)(=O)=O)C(SCC(=O)Nc3ccc(cc3)N(C)C)=Nc2c1: 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: 150974
InChIKey: VTMASXBCVHZKKO-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)C=1C=CC=2C(=O)N(C(=NC2C1)SCC(=O)NC3=CC=C(C=C3)N(C)C)CCC4=CC=C(C=C4)S(=O)(=O)N
Standard InChI: InChI=1S/C28H29N5O6S2/c1-32(2)21-9-7-20(8-10-21)30-25(34)17-40-28-31-24-16-19(27(36)39-3)6-13-23(24)26(35)33(28)15-14-18-4-11-22(12-5-18)41(29,37)38/h4-13,16H,14-15,17H2,1-3H3,(H,30,34)(H2,29,37,38)
Stored Murcko scaffold: N1=C(SC[CH]Nc2ccccc2)N([CH]c3ccccc13)CCc4ccccc4

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: 11; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 12; CDK 2.12 · 2026-10-29
Topological polar surface area: 185.15 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 595.693 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.536; 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: 41.0%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.7%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 53.4%
Applicability domain: In domain
Scaffold similarity: 63.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.1%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 66.9%
Applicability domain: In domain
Scaffold similarity: 64.8%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 70.2%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-29

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: 32.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

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: 94.8%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-10-29

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: 36.2%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

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: 29.2%

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: 68.4%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.8%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.