Molecule card · MolClass #153810

Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1

Cl.O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(CC1)c1ncccn1: 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: 153810
InChIKey: RICLFGYGYQXUFH-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C1N(C(=O)CC2(C1)CCCC2)CCCCN3CCN(C4=NC=CC=N4)CC3
Standard InChI: InChI=1S/C21H31N5O2.ClH/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20;/h5,8-9H,1-4,6-7,10-17H2;1H
Stored Murcko scaffold: n1cccnc1N2CCN(CC2)CCCCN3[CH]CC4(C[CH]3)CCCC4

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.

LOPAC 00491#190

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 6; CDK 2.12 · 2026-10-31
Topological polar surface area: 69.64 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 421.965 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.889; 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: 91.2%
Applicability domain: In domain
Scaffold similarity: 60.5%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 59.4%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.7%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 56.5%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: In domain
Scaffold similarity: 58.7%

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: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.8%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 49.9%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 85.7%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

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: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

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: 59.9%

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: 50.0%
Applicability domain: In domain
Scaffold similarity: 56.4%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.