Molecule card · MolClass #151385

O=C1C=CC=C2C3CC(CN(C3)c3nc(nc(n3)N3CCOCC3)N3CCOCC3)CN12

O=C1C=CC=C2C3CC(CN(C3)c3nc(nc(n3)N3CCOCC3)N3CCOCC3)CN12: 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: 151385
InChIKey: IPXUFTHQKWLJBX-UHFFFAOYSA-N
Canonical SMILES: O=C1C=CC=C2N1CC3CN(C=4N=C(N=C(N4)N5CCOCC5)N6CCOCC6)CC2C3
Standard InChI: InChI=1S/C22H29N7O3/c30-19-3-1-2-18-17-12-16(14-29(18)19)13-28(15-17)22-24-20(26-4-8-31-9-5-26)23-21(25-22)27-6-10-32-11-7-27/h1-3,16-17H,4-15H2
Stored Murcko scaffold: n1c(nc(nc1N2CCOCC2)N3CC4C5=CC=C[CH]N5CC(C3)C4)N6CCOCC6

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: 10; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 3; CDK 2.12 · 2026-10-29
Topological polar surface area: 87.16 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 439.512 g/mol; CDK 2.12 · 2026-10-29
XLogP: 1.195; CDK 2.12 · 2026-10-29

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 22.7%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 22.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 86.3%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 71.5%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 71.4%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 82.1%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 67.9%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 92.5%
Applicability domain: Outside domain
Scaffold similarity: 29.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 31.1%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-10-29

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: 30.2%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 23.8%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-10-29

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: 23.9%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-29

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

Ensemble · model #2 · build #244

app-

Model confidence: 88.4%
Applicability domain: Outside domain
Scaffold similarity: 19.4%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 58.2%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.