Molecule card · MolClass #154023

Cl.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(CCC35O)=NN=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c45)CC=C

Cl.Cl.Oc1ccc2CC3N(CCC45C(Oc1c24)C(CCC35O)=NN=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3…: 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: 154023
InChIKey: VIAIHLLKDJKEKM-UHFFFAOYSA-N
Canonical SMILES: Cl.Cl.OC1=CC=C2C3=C1OC4C(=NN=C5CCC6(O)C7N(CC=C)CCC86C9=C(OC58)C(O)=CC=C9C7)CCC%10(O)C(N(CC=C)CCC34%10)C2
Standard InChI: InChI=1S/C38H42N4O6.2ClH/c1-3-15-41-17-13-35-29-21-5-7-25(43)31(29)47-33(35)23(9-11-37(35,45)27(41)19-21)39-40-24-10-12-38(46)28-20-22-6-8-26(44)32-30(22)36(38,34(24)48-32)14-18-42(28)16-4-2;;/h3-8,27-28,33-34,43-46H,1-2,9-20H2;2*1H
Stored Murcko scaffold: N(N=C1CCC2C3NCCC42c5c(OC14)cccc5C3)=C6CCC7C8NCCC97c%10c(OC69)cccc%10C8

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 01102#829
11957656#9710

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 4; CDK 2.12 · 2026-10-31
Rotatable bonds: 5; CDK 2.12 · 2026-10-31
Topological polar surface area: 130.58 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 723.686 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.204; 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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 29.8%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 64.2%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 61.7%
Applicability domain: In domain
Scaffold similarity: 68.4%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 69.6%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 72.9%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 82.8%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

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: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-31

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: 84.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 61.3%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 68.8%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-31

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: 36.1%

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: 89.1%
Applicability domain: In domain
Scaffold similarity: 56.9%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app+

Model confidence: 54.8%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 72.2%
Applicability domain: In domain
Scaffold similarity: 84.1%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.