Molecule card · MolClass #152434

COC(=O)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2

COC(=O)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2: 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: 152434
InChIKey: OVTMPSWIMRNODU-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)C1=CC=C(C=C1)C2NC3=CC=C4C=CC=CC4=C3C5=C2C(=O)CCC5
Standard InChI: InChI=1S/C25H21NO3/c1-29-25(28)17-11-9-16(10-12-17)24-23-19(7-4-8-21(23)27)22-18-6-3-2-5-15(18)13-14-20(22)26-24/h2-3,5-6,9-14,24,26H,4,7-8H2,1H3
Stored Murcko scaffold: c1ccc(cc1)C2Nc3ccc4ccccc4c3C5=C2[CH]CCC5

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.

1427688#12920
1363179#12923
1336210#12942
1443899#12995
1979472#17842
CCOc1cc(ccc1O)C1Nc2ccc3ccccc3c2C2CC(C)(C)CC(=O)C1=2#150928
O=C1CCCC2=C1C(Nc1ccc3ccccc3c12)c1ccccc1#153439
CC(C)c1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#153477
COc1ccc(cc1)C1Nc2ccc3ccccc3c2C2CCCC(=O)C1=2#153496

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 3; CDK 2.12 · 2026-10-30
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 383.44 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.437; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 53.3%
Applicability domain: In domain
Scaffold similarity: 67.9%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 65.9%
Applicability domain: In domain
Scaffold similarity: 54.5%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 95.3%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 69.9%
Applicability domain: Outside domain
Scaffold similarity: 47.4%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 75.8%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.2%
Applicability domain: In domain
Scaffold similarity: 71.9%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

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: 66.2%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 55.2%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 73.4%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

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: Outside domain
Scaffold similarity: 34.9%

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: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.