Molecule card · MolClass #156104

[Na+].[Na+].[O-]C(=O)CCc1c(C)c2=Cc3n4c(C=c5n6c(=Cc7n8c9C(C(C([O-])=O)C(=O)c9c7C)=c1n2[Cu]648)c(CC)c5C)c(C=C)c3C

[Na+].[Na+].[O-]C(=O)CCc1c(C)c2=Cc3n4c(C=c5n6c(=Cc7n8c9C(C(C([O-])=O)C(=O)c9c…: 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: 156104
InChIKey: RPNOVDHETSKFQT-UHFFFAOYSA-I
Canonical SMILES: [Na+].[Na+].O=C([O-])CCC=1C2=C3C4=C(C(=O)C3C(=O)[O-])C(=C5C=C6C(=C(C7=CC8=C(C=C)C(=C9C=C(C1C)N2[Cu](N89)(N76)N54)C)C)CC)C
Standard InChI: InChI=1S/C34H33N4O5.Cu.2Na/c1-7-18-14(3)21-11-23-16(5)20(9-10-27(39)40)31(37-23)29-30(34(42)43)33(41)28-17(6)24(38-32(28)29)13-26-19(8-2)15(4)22(36-26)12-25(18)35-21;;;/h7,11-13,30H,1,8-10H2,2-6H3,(H5-,35,36,37,38,39,40,41,42,43);;;/q-1;+4;2*+1/p-5
Stored Murcko scaffold: c1cc2C=c3ccc4=C5c6c(cc7C=c8ccc9=Cc1n2[Cu](n98)(n34)n76)[CH]C5

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 · 2026-11-02
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-02
Rotatable bonds: 6; CDK 2.12 · 2026-11-02
Topological polar surface area: 117.05 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 682.136 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.746; CDK 2.12 · 2026-11-02

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: 60.2%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.6%
Applicability domain: Outside domain
Scaffold similarity: 29.3%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 55.5%
Applicability domain: Outside domain
Scaffold similarity: 25.6%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 76.9%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 73.5%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 76.3%
Applicability domain: Outside domain
Scaffold similarity: 22.3%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.9%
Applicability domain: Outside domain
Scaffold similarity: 25.3%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 66.9%
Applicability domain: Outside domain
Scaffold similarity: 25.6%

Recorded 2026-11-03

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: 22.4%

Recorded 2026-11-03

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.4%
Applicability domain: Outside domain
Scaffold similarity: 16.2%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 53.1%
Applicability domain: Outside domain
Scaffold similarity: 27.7%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 88.7%
Applicability domain: Outside domain
Scaffold similarity: 22.4%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.4%
Applicability domain: Outside domain
Scaffold similarity: 22.6%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 74.6%
Applicability domain: Outside domain
Scaffold similarity: 22.5%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 66.7%
Applicability domain: Outside domain
Scaffold similarity: 22.4%

Recorded 2026-11-02

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-11-02

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: 27.7%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 24.9%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.