Molecule card · MolClass #154130

CC(C(O)c1ccc(O)cc1)N1CCC(CC1)Cc1ccccc1.CC(C(O)c1ccc(O)cc1)N1CCC(CC1)Cc1ccccc1.OC(C(O)C(O)=O)C(O)=O

CC(C(O)c1ccc(O)cc1)N1CCC(CC1)Cc1ccccc1.CC(C(O)c1ccc(O)cc1)N1CCC(CC1)Cc1ccccc1…: 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: 154130
InChIKey: DMPRDSPPYMZQBT-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C(O)C(O)C(=O)O.OC1=CC=C(C=C1)C(O)C(N2CCC(CC=3C=CC=CC3)CC2)C.OC1=CC=C(C=C1)C(O)C(N2CCC(CC=3C=CC=CC3)CC2)C
Standard InChI: InChI=1S/2C21H27NO2.C4H6O6/c2*1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17;5-1(3(7)8)2(6)4(9)10/h2*2-10,16,18,21,23-24H,11-15H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
Stored Murcko scaffold: c1ccc(cc1)CCN2CCC(Cc3ccccc3)CC2.c1ccc(cc1)CCN2CCC(Cc3ccccc3)CC2

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: 12; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 8; CDK 2.12 · 2026-10-31
Rotatable bonds: 13; CDK 2.12 · 2026-10-31
Topological polar surface area: 202.46 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 800.978 g/mol; CDK 2.12 · 2026-10-31
XLogP: 5.838; 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: 92.4%
Applicability domain: In domain
Scaffold similarity: 53.7%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 98.5%
Applicability domain: In domain
Scaffold similarity: 88.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.7%
Applicability domain: In domain
Scaffold similarity: 88.8%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 81.4%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 57.1%
Applicability domain: In domain
Scaffold similarity: 53.9%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 90.9%
Applicability domain: In domain
Scaffold similarity: 75.9%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.5%
Applicability domain: In domain
Scaffold similarity: 72.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.4%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 52.0%
Applicability domain: In domain
Scaffold similarity: 55.6%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.9%
Applicability domain: In domain
Scaffold similarity: 66.2%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

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: 99.4%
Applicability domain: In domain
Scaffold similarity: 80.6%

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: 89.7%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 79.0%
Applicability domain: In domain
Scaffold similarity: 69.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 68.7%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 74.1%
Applicability domain: In domain
Scaffold similarity: 71.2%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 74.5%
Applicability domain: In domain
Scaffold similarity: 84.3%

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: In domain
Scaffold similarity: 54.6%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 55.3%
Applicability domain: In domain
Scaffold similarity: 86.4%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.