Molecule card · MolClass #155804

NC1CC1c1ccccc1.O=S(=O)(O)O

NC1CC1c1ccccc1.O=S(=O)(O)O: 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: 155804
InChIKey: BTHVHSMCHJCPFU-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(O)O.NC1CC1C=2C=CC=CC2
Standard InChI: InChI=1S/C9H11N.H2O4S/c10-9-6-8(9)7-4-2-1-3-5-7;1-5(2,3)4/h1-5,8-9H,6,10H2;(H2,1,2,3,4)
Stored Murcko scaffold: c1ccc(cc1)C2CC2

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: 5; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-01
Rotatable bonds: 1; CDK 2.12 · 2026-11-01
Topological polar surface area: 109 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 231.27 g/mol; CDK 2.12 · 2026-11-01
XLogP: -0.407; 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: 98.4%
Applicability domain: In domain
Scaffold similarity: 89.3%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.1%
Applicability domain: In domain
Scaffold similarity: 83.3%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 75.6%
Applicability domain: In domain
Scaffold similarity: 82.3%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 70.8%
Applicability domain: In domain
Scaffold similarity: 74.2%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 68.7%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.5%
Applicability domain: In domain
Scaffold similarity: 65.0%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 68.7%
Applicability domain: In domain
Scaffold similarity: 61.0%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 65.0%
Applicability domain: In domain
Scaffold similarity: 80.7%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 65.9%
Applicability domain: In domain
Scaffold similarity: 88.3%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 99.1%
Applicability domain: In domain
Scaffold similarity: 72.0%

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: 55.0%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 95.7%
Applicability domain: In domain
Scaffold similarity: 80.8%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 99.1%
Applicability domain: In domain
Scaffold similarity: 73.1%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 82.4%
Applicability domain: In domain
Scaffold similarity: 70.7%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 74.5%
Applicability domain: In domain
Scaffold similarity: 71.3%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 62.0%
Applicability domain: In domain
Scaffold similarity: 67.2%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 69.2%
Applicability domain: In domain
Scaffold similarity: 61.4%

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: In domain
Scaffold similarity: 66.9%

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: 77.0%

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: 86.7%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.