Molecule card · MolClass #155180

CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.OC(C(O)C(O)=O)C(O)=O

CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.CC(CN(C)C)CN1c2ccccc2Sc2ccccc12.CC(CN(C)C)CN1…: 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: 155180
InChIKey: PWOQDDRRDROLNT-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C(O)C(O)C(=O)O.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(C)CN(C)C.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(C)CN(C)C.S1C=2C=CC=CC2N(C=3C=CC=CC13)CC(C)CN(C)C
Standard InChI: InChI=1S/3C18H22N2S.C4H6O6/c3*1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h3*4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
Stored Murcko scaffold: S1c2ccccc2Nc3ccccc13.S1c2ccccc2Nc3ccccc13.S1c2ccccc2Nc3ccccc13

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: 12; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 4; CDK 2.12 · 2026-11-01
Rotatable bonds: 15; CDK 2.12 · 2026-11-01
Topological polar surface area: 210.4 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 1045.429 g/mol; CDK 2.12 · 2026-11-01
XLogP: 11.556; 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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 64.2%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.9%
Applicability domain: In domain
Scaffold similarity: 64.5%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.8%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 52.0%
Applicability domain: In domain
Scaffold similarity: 50.9%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 94.2%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 63.9%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

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: 52.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 71.4%
Applicability domain: In domain
Scaffold similarity: 61.9%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

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: 96.1%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 62.7%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 71.0%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 84.0%
Applicability domain: In domain
Scaffold similarity: 59.8%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 84.6%
Applicability domain: In domain
Scaffold similarity: 64.5%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.8%
Applicability domain: In domain
Scaffold similarity: 66.3%

Recorded 2026-11-01

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 68.4%
Applicability domain: In domain
Scaffold similarity: 70.2%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app+

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 78.6%
Applicability domain: In domain
Scaffold similarity: 73.1%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.