Molecule card · MolClass #153794

CS(O)(=O)=O.Oc1ccc2CC3N(CCC45C(Oc1c24)c1oc2ccccc2c1CC35O)CC1CC1

CS(O)(=O)=O.Oc1ccc2CC3N(CCC45C(Oc1c24)c1oc2ccccc2c1CC35O)CC1CC1: 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: 153794
InChIKey: XRRFZOCDAWPIBB-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(O)C.OC1=CC=C2C3=C1OC4C=5OC=6C=CC=CC6C5CC7(O)C(N(CCC347)CC8CC8)C2
Standard InChI: InChI=1S/C26H25NO4.CH4O3S/c28-18-8-7-15-11-20-26(29)12-17-16-3-1-2-4-19(16)30-22(17)24-25(26,21(15)23(18)31-24)9-10-27(20)13-14-5-6-14;1-5(2,3)4/h1-4,7-8,14,20,24,28-29H,5-6,9-13H2;1H3,(H,2,3,4)
Stored Murcko scaffold: o1c2ccccc2c3c1C4Oc5cccc6c5C74CCN(CC8CC8)C(C6)C7C3

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.

LOPAC 00451#858
11957658#9587

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-31
Rotatable bonds: 2; CDK 2.12 · 2026-10-31
Topological polar surface area: 128.82 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 511.589 g/mol; CDK 2.12 · 2026-10-31
XLogP: 1.807; CDK 2.12 · 2026-10-31

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: 31.3%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 77.7%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 52.9%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 79.6%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 55.7%
Applicability domain: Outside domain
Scaffold similarity: 29.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 53.5%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 55.5%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-10-31

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: 34.7%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-31

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: 38.6%

Recorded 2026-10-31

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: 65.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.8%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-31

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: 35.0%

Recorded 2026-10-31

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: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app+

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 25.3%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 81.4%
Applicability domain: In domain
Scaffold similarity: 65.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.