Molecule card · MolClass #151663

O=C(CSC1=Nc2cc3OCOc3cc2C(=O)N1CCC1CCCCC=1)NCc1ccccc1

O=C(CSC1=Nc2cc3OCOc3cc2C(=O)N1CCC1CCCCC=1)NCc1ccccc1: 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: 151663
InChIKey: DUELXKRDGALVEJ-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC=1C=CC=CC1)CSC2=NC=3C=C4OCOC4=CC3C(=O)N2CCC5=CCCCC5
Standard InChI: InChI=1S/C26H27N3O4S/c30-24(27-15-19-9-5-2-6-10-19)16-34-26-28-21-14-23-22(32-17-33-23)13-20(21)25(31)29(26)12-11-18-7-3-1-4-8-18/h2,5-7,9-10,13-14H,1,3-4,8,11-12,15-17H2,(H,27,30)
Stored Murcko scaffold: N=1c2cc3OCOc3cc2[CH]N(C1SC[CH]NCc4ccccc4)CCC5=CCCCC5

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: 5; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 9; CDK 2.12 · 2026-10-29
Topological polar surface area: 105.53 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 477.577 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.855; 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: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

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: 35.3%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 71.9%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

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: 47.1%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 84.9%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

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: 33.1%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

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: 98.9%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

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: 31.6%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.8%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 89.6%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

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: 29.6%

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: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 21.9%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.