Molecule card · MolClass #155787

CCOc1ccc2ccccc2c1NC(=O)C1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[Na+]

CCOc1ccc2ccccc2c1NC(=O)C1C(=O)N2C1SC(C)(C)C2C(=O)[O-].[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: 155787
InChIKey: OYVVEFUBKFQRSG-UHFFFAOYSA-M
Canonical SMILES: [Na+].O=C([O-])C1N2C(=O)C(C(=O)NC3=C(OCC)C=CC=4C=CC=CC43)C2SC1(C)C
Standard InChI: InChI=1S/C21H22N2O5S.Na/c1-4-28-13-10-9-11-7-5-6-8-12(11)15(13)22-17(24)14-18(25)23-16(20(26)27)21(2,3)29-19(14)23;/h5-10,14,16,19H,4H2,1-3H3,(H,22,24)(H,26,27);/q;+1/p-1
Stored Murcko scaffold: S1CCN2[CH]C([CH]Nc3cccc4ccccc43)C12

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: 6; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 6; CDK 2.12 · 2026-11-01
Topological polar surface area: 124.07 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 436.458 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.73; 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: 95.5%
Applicability domain: In domain
Scaffold similarity: 51.2%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 88.3%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 53.9%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 68.6%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.8%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.4%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-11-02

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: 36.7%

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: 59.9%
Applicability domain: Outside domain
Scaffold similarity: 26.4%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-11-02

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: 42.8%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 63.3%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.4%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-11-01

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: 38.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

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: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

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: Outside domain
Scaffold similarity: 36.8%

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: 96.6%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.