Molecule card · MolClass #155855

CC12CCC3c4ccc(OS(=O)(=O)[O-])cc4CCC3C1CCC2O.[Na+]

CC12CCC3c4ccc(OS(=O)(=O)[O-])cc4CCC3C1CCC2O.[Na+]: 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: 155855
InChIKey: LMJQCTISQYSLPF-UHFFFAOYSA-M
Canonical SMILES: [Na+].O=S(=O)([O-])OC1=CC=C2C(=C1)CCC3C2CCC4(C)C(O)CCC34
Standard InChI: InChI=1S/C18H24O5S.Na/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19;/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22);/q;+1/p-1
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4CCCC43

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 2; CDK 2.12 · 2026-11-01
Topological polar surface area: 95.04 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 374.429 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.386; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 88.2%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.1%
Applicability domain: In domain
Scaffold similarity: 95.8%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 78.4%
Applicability domain: In domain
Scaffold similarity: 82.0%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 90.2%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 62.1%
Applicability domain: In domain
Scaffold similarity: 81.4%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 94.1%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 63.3%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 72.3%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 96.3%
Applicability domain: In domain
Scaffold similarity: 87.9%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 63.7%
Applicability domain: In domain
Scaffold similarity: 86.8%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 86.4%
Applicability domain: In domain
Scaffold similarity: 61.7%

Recorded 2026-11-02

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: In domain
Scaffold similarity: 61.5%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 74.7%
Applicability domain: In domain
Scaffold similarity: 86.6%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.6%
Applicability domain: In domain
Scaffold similarity: 69.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 66.1%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 54.4%
Applicability domain: In domain
Scaffold similarity: 67.0%

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: In domain
Scaffold similarity: 87.1%

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: 77.6%
Applicability domain: In domain
Scaffold similarity: 52.2%

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: 89.2%

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: 83.0%
Applicability domain: In domain
Scaffold similarity: 85.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.