Molecule card · MolClass #152152

CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2c2ccccc12)C(O)=O

CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2c2ccccc12)C(O)=O: 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: 152152
InChIKey: OTKXCALUHMPIGM-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)O)CCC(=O)OC(C)(C)C
Standard InChI: InChI=1S/C24H27NO6/c1-24(2,3)31-21(26)13-12-20(22(27)28)25-23(29)30-14-19-17-10-6-4-8-15(17)16-9-5-7-11-18(16)19/h4-11,19-20H,12-14H2,1-3H3,(H,25,29)(H,27,28)
Stored Murcko scaffold: c1ccc2c(c1)-c3ccccc3C2

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.

N- (9-FLUORENYLMETHOXYCARBONYL)-L-LEUCINE (NPC-15199)#2343
96563-09-6#2687
2784-86-3#2762
96563-10-9#2767
525-64-4#3363
53-95-2#3476
7083-63-8#3627
61064-66-2#3680
153-78-6#3685
63224-45-3#3742
2523-37-7#3787
389104-59-0#3871
1838-56-8#3932
1147-55-3#4064
6344-63-4#4245
96563-07-4#4248
304-28-9#4329
525-03-1#4352
64724-48-7#4591
7151-65-7#4644

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 11; CDK 2.12 · 2026-10-30
Topological polar surface area: 101.93 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 425.475 g/mol; CDK 2.12 · 2026-10-30
XLogP: 1.995; CDK 2.12 · 2026-10-30

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: 97.1%
Applicability domain: In domain
Scaffold similarity: 59.3%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.9%
Applicability domain: In domain
Scaffold similarity: 58.6%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 60.5%
Applicability domain: In domain
Scaffold similarity: 76.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 76.3%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 82.5%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.6%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 90.9%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 75.1%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 58.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 97.8%
Applicability domain: In domain
Scaffold similarity: 51.4%

Recorded 2026-10-30

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: 48.5%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 76.1%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 87.0%
Applicability domain: In domain
Scaffold similarity: 88.8%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 78.7%
Applicability domain: In domain
Scaffold similarity: 94.6%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 96.6%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app+

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

Recorded 2026-10-30

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: 48.5%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.