Molecule card · MolClass #155363

O.O.CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=O)C1=O

O.O.CCN1CCN(C(=O)NC(C(=O)NC2C3SCC(CSc4nnnn4C)=C(N3C2=O)C(O)=O)c2ccc(O)cc2)C(=…: 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: 155363
InChIKey: OMYIZCZQILAOGB-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C1=C(CSC2=NN=NN2C)CSC3N1C(=O)C3NC(=O)C(NC(=O)N4C(=O)C(=O)N(CC)CC4)C5=CC=C(O)C=C5.O.O
Standard InChI: InChI=1S/C25H27N9O8S2.2H2O/c1-3-32-8-9-33(21(39)20(32)38)24(42)27-15(12-4-6-14(35)7-5-12)18(36)26-16-19(37)34-17(23(40)41)13(10-43-22(16)34)11-44-25-28-29-30-31(25)2;;/h4-7,15-16,22,35H,3,8-11H2,1-2H3,(H,26,36)(H,27,42)(H,40,41);2*1H2
Stored Murcko scaffold: n1n[nH]c(n1)SCC2=CN3[CH]C(N[CH]C(N[CH]N4[CH][CH][N]CC4)c5ccccc5)C3SC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 18; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 6; CDK 2.12 · 2026-11-01
Rotatable bonds: 12; CDK 2.12 · 2026-11-01
Topological polar surface area: 270.86 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 681.701 g/mol; CDK 2.12 · 2026-11-01
XLogP: -1.313; CDK 2.12 · 2026-11-01

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: 28.5%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.3%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.7%
Applicability domain: In domain
Scaffold similarity: 62.5%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 87.4%
Applicability domain: In domain
Scaffold similarity: 70.9%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 70.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 78.8%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 58.7%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 28.1%

Recorded 2026-11-01

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: 27.1%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-11-01

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: 29.5%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.7%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 54.0%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-11-01

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: 27.1%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 94.6%
Applicability domain: In domain
Scaffold similarity: 78.2%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app+

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 83.4%
Applicability domain: In domain
Scaffold similarity: 58.6%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.