Molecule card · MolClass #156026

[ClH-].OC(=O)c1ccc(cc1)C1=C2C=CC(=N2)C(c2ccc(cc2)C(O)=O)=c2ccc3n2[Mn+]n2c1ccc2C(c1ccc(cc1)C(O)=O)=C1C=CC(=N1)C=3c1ccc(cc1)C(O)=O

[ClH-].OC(=O)c1ccc(cc1)C1=C2C=CC(=N2)C(c2ccc(cc2)C(O)=O)=c2ccc3n2[Mn+]n2c1ccc…: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 156026
InChIKey: BKJFPVJVCJNKPF-UHFFFAOYSA-L
Canonical SMILES: [ClH-].O=C(O)C=1C=CC(=CC1)C=2C3=NC(C=C3)=C(C4=CC=C(C=C4)C(=O)O)C5=CC=C6C(=C7N=C(C=C7)C(C8=CC=C(C=C8)C(=O)O)=C9C=CC2N9[Mn+]N56)C=%10C=CC(=CC%10)C(=O)O
Standard InChI: InChI=1S/C48H30N4O8.ClH.Mn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);1H;/q;-1;+3/p-2
Stored Murcko scaffold: n1c2C=Cc1c(-c3ccccc3)c4ccc5c(c6nc(C=C6)c(-c7ccccc7)c8ccc(c2-c9ccccc9)n8[Mn+]n45)-c%10ccccc%10

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 · 2026-11-02
Hydrogen bond donors: 4; CDK 2.12 · 2026-11-02
Rotatable bonds: 8; CDK 2.12 · 2026-11-02
Topological polar surface area: 184.84 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 880.159 g/mol; CDK 2.12 · 2026-11-02
XLogP: 11.336; 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.

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.2%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-11-02

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.7%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 61.5%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 28.5%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

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: 37.5%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.1%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 64.3%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-11-02

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: 33.8%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 75.2%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-11-02

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

Ensemble · model #2 · build #244

app-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 22.5%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.