Molecule card · MolClass #155777

CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+]

CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)[O-].[K+]: 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: 155777
InChIKey: QRSPJBLLJXVPDD-UHFFFAOYSA-M
Canonical SMILES: [K+].O=C([O-])C1N2C(=O)C(N3C(=O)C(NC3(C)C)C=4C=CC=CC4)C2SC1(C)C
Standard InChI: InChI=1S/C19H23N3O4S.K/c1-18(2)13(17(25)26)21-15(24)12(16(21)27-18)22-14(23)11(20-19(22,3)4)10-8-6-5-7-9-10;/h5-9,11-13,16,20H,1-4H3,(H,25,26);/q;+1/p-1
Stored Murcko scaffold: S1CCN2[CH]C(N3[CH]C(NC3)c4ccccc4)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: 7; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 3; CDK 2.12 · 2026-11-01
Topological polar surface area: 118.08 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 427.561 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.289; 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: 64.0%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.5%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 85.4%
Applicability domain: In domain
Scaffold similarity: 73.3%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 68.1%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.7%
Applicability domain: In domain
Scaffold similarity: 55.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 81.5%
Applicability domain: In domain
Scaffold similarity: 64.6%

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: In domain
Scaffold similarity: 59.6%

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: 35.4%

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: 97.3%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

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: 35.6%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 84.2%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 72.2%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

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: 33.6%

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: 44.5%

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: In domain
Scaffold similarity: 57.5%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.