Molecule card · MolClass #153816

CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(O)(O)=O.OP(O)(O)=O

CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12.OP(O)(O)=O.OP(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: 153816
InChIKey: QKICWELGRMTQCR-UHFFFAOYSA-N
Canonical SMILES: O=P(O)(O)O.O=P(O)(O)O.ClC=1C=CC=2C(=NC=CC2NC(C)CCCN(CC)CC)C1
Standard InChI: InChI=1S/C18H26ClN3.2H3O4P/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18;2*1-5(2,3)4/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21);2*(H3,1,2,3,4)
Stored Murcko scaffold: n1cccc2ccccc12

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 7; CDK 2.12 · 2026-10-31
Rotatable bonds: 8; CDK 2.12 · 2026-10-31
Topological polar surface area: 203.3 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 515.863 g/mol; CDK 2.12 · 2026-10-31
XLogP: -0.226; CDK 2.12 · 2026-10-31

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: 72.9%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.2%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.8%
Applicability domain: In domain
Scaffold similarity: 81.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 50.2%
Applicability domain: In domain
Scaffold similarity: 89.5%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 73.0%
Applicability domain: In domain
Scaffold similarity: 80.4%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.3%
Applicability domain: In domain
Scaffold similarity: 65.1%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 54.5%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 58.0%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 59.9%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 98.6%
Applicability domain: In domain
Scaffold similarity: 95.3%

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: In domain
Scaffold similarity: 54.6%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: In domain
Scaffold similarity: 95.1%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 83.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 73.0%
Applicability domain: In domain
Scaffold similarity: 84.3%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 57.3%
Applicability domain: In domain
Scaffold similarity: 60.0%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 52.0%
Applicability domain: In domain
Scaffold similarity: 96.4%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 72.7%
Applicability domain: In domain
Scaffold similarity: 81.1%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 97.4%
Applicability domain: In domain
Scaffold similarity: 84.4%

Recorded 2026-10-31

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: 97.6%

Recorded 2026-10-31

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: 92.8%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.