Molecule card · MolClass #153045

O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(C2=O)c43)n1c1ccccc1)NCc1ccccn1

O=C(CSc1nnc(CCCN2C(=O)c3cccc4cccc(C2=O)c43)n1c1ccccc1)NCc1ccccn1: 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: 153045
InChIKey: WIELRPMVQWFBQG-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1=NC=CC=C1)CSC2=NN=C(N2C=3C=CC=CC3)CCCN4C(=O)C=5C=CC=C6C=CC=C(C4=O)C65
Standard InChI: InChI=1S/C31H26N6O3S/c38-27(33-19-22-11-4-5-17-32-22)20-41-31-35-34-26(37(31)23-12-2-1-3-13-23)16-8-18-36-29(39)24-14-6-9-21-10-7-15-25(28(21)24)30(36)40/h1-7,9-15,17H,8,16,18-20H2,(H,33,38)
Stored Murcko scaffold: n1nc(n(c1SC[CH]NCc2ncccc2)-c3ccccc3)CCCN4[CH]c5cccc6cccc([CH]4)c65

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: 8; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 11; CDK 2.12 · 2026-10-30
Topological polar surface area: 135.38 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 562.644 g/mol; CDK 2.12 · 2026-10-30
XLogP: 5.739; CDK 2.12 · 2026-10-30

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: 31.9%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 86.4%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 70.4%
Applicability domain: In domain
Scaffold similarity: 50.7%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 53.9%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.3%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 51.0%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 26.1%

Recorded 2026-10-30

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: 48.7%

Recorded 2026-10-30

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: 30.8%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.5%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 71.9%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-30

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: 28.2%

Recorded 2026-10-30

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 72.4%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-30

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 23.4%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.