Molecule card · MolClass #152993

Cl.Cl.C1CN(CCO1)CCn1c(NCc2ccccn2)nc2ccccc12

Cl.Cl.C1CN(CCO1)CCn1c(NCc2ccccn2)nc2ccccc12: 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: 152993
InChIKey: HSMSQWBPJDEROW-UHFFFAOYSA-N
Canonical SMILES: Cl.Cl.N=1C=CC=CC1CNC2=NC=3C=CC=CC3N2CCN4CCOCC4
Standard InChI: InChI=1S/C19H23N5O.2ClH/c1-2-7-18-17(6-1)22-19(21-15-16-5-3-4-8-20-16)24(18)10-9-23-11-13-25-14-12-23;;/h1-8H,9-15H2,(H,21,22);2*1H
Stored Murcko scaffold: n1ccccc1CNc2nc3ccccc3n2CCN4CCOCC4

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: 5; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 6; CDK 2.12 · 2026-10-30
Topological polar surface area: 55.21 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 410.341 g/mol; CDK 2.12 · 2026-10-30
XLogP: 2.783; CDK 2.12 · 2026-10-30

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: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 57.9%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 88.7%
Applicability domain: In domain
Scaffold similarity: 58.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-10-30

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-30

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: 29.4%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 27.5%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 76.1%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.