Molecule card · MolClass #153955

CC(Cc1ccc(C=O)cc1)NCC(O)c1ccc(O)c(NCO)c1.CC(Cc1ccc(C=O)cc1)NCC(O)c1ccc(O)c(NCO)c1.OC(=O)C=CC(O)=O

CC(Cc1ccc(C=O)cc1)NCC(O)c1ccc(O)c(NCO)c1.CC(Cc1ccc(C=O)cc1)NCC(O)c1ccc(O)c(NC…: 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: 153955
InChIKey: KWYQPULTTPNAJE-UHFFFAOYSA-N
Canonical SMILES: O=CC1=CC=C(C=C1)CC(NCC(O)C2=CC=C(O)C(=C2)NCO)C.O=CC1=CC=C(C=C1)CC(NCC(O)C2=CC=C(O)C(=C2)NCO)C.O=C(O)C=CC(=O)O
Standard InChI: InChI=1S/2C19H24N2O4.C4H4O4/c2*1-13(8-14-2-4-15(11-22)5-3-14)20-10-19(25)16-6-7-18(24)17(9-16)21-12-23;5-3(6)1-2-4(7)8/h2*2-7,9,11,13,19-21,23-25H,8,10,12H2,1H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold: c1ccc(cc1)CCNCCc2ccccc2.c1ccc(cc1)CCNCCc2ccccc2

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: 16; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 12; CDK 2.12 · 2026-10-31
Rotatable bonds: 20; CDK 2.12 · 2026-10-31
Topological polar surface area: 278.24 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 804.883 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.682; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.8%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 98.0%
Applicability domain: In domain
Scaffold similarity: 78.7%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.7%
Applicability domain: In domain
Scaffold similarity: 79.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.0%
Applicability domain: In domain
Scaffold similarity: 68.6%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 84.3%
Applicability domain: In domain
Scaffold similarity: 69.4%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 70.8%
Applicability domain: In domain
Scaffold similarity: 85.2%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 88.2%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: In domain
Scaffold similarity: 61.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.3%
Applicability domain: In domain
Scaffold similarity: 53.5%

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: In domain
Scaffold similarity: 67.2%

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: 74.1%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 77.5%
Applicability domain: In domain
Scaffold similarity: 64.9%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 68.0%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 69.7%
Applicability domain: In domain
Scaffold similarity: 70.0%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 96.8%
Applicability domain: In domain
Scaffold similarity: 53.6%

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: 66.8%
Applicability domain: In domain
Scaffold similarity: 75.3%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 63.8%
Applicability domain: In domain
Scaffold similarity: 76.3%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.