Molecule card · MolClass #155923

[Ca+2].[O-]C(=O)CC(O)CC(O)CCn1c(C(C)C)c(C(=O)c2ccccc2)c(c2ccccc2)c1c1ccc(F)cc1

[Ca+2].[O-]C(=O)CC(O)CC(O)CCn1c(C(C)C)c(C(=O)c2ccccc2)c(c2ccccc2)c1c1ccc(F)cc1: 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: 155923
InChIKey: WOKULUNCKCOMPU-UHFFFAOYSA-M
Canonical SMILES: [Ca+2].O=C([O-])CC(O)CC(O)CCN1C(C=2C=CC(F)=CC2)=C(C=3C=CC=CC3)C(C(=O)C=4C=CC=CC4)=C1C(C)C
Standard InChI: InChI=1S/C33H34FNO5.Ca/c1-21(2)31-30(33(40)24-11-7-4-8-12-24)29(22-9-5-3-6-10-22)32(23-13-15-25(34)16-14-23)35(31)18-17-26(36)19-27(37)20-28(38)39;/h3-16,21,26-27,36-37H,17-20H2,1-2H3,(H,38,39);/q;+2/p-1
Stored Murcko scaffold: c1ccc(cc1)[CH]c2c[nH]c(-c3ccccc3)c2-c4ccccc4

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: 2; CDK 2.12 · 2026-11-02
Rotatable bonds: 12; CDK 2.12 · 2026-11-02
Topological polar surface area: 102.59 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 582.696 g/mol; CDK 2.12 · 2026-11-02
XLogP: 5.78; 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

active

Model confidence: 74.1%
Applicability domain: In domain
Scaffold similarity: 61.4%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 58.2%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.6%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 55.5%
Applicability domain: Outside domain
Scaffold similarity: 34.7%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 79.3%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.6%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

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: 35.5%

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: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 22.9%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 87.6%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 67.6%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin+

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

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: 39.0%

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: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

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: 40.9%

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: 82.9%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.