Molecule card · MolClass #155815

O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46

O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46: 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: 155815
InChIKey: QMGVPVSNSZLJIA-UHFFFAOYSA-N
Canonical SMILES: O=C1N2C=3C=CC=CC3C45CCN6CC7=CCOC(C1)C(C7CC64)C25
Standard InChI: InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
Stored Murcko scaffold: O1CC=C2CN3CCC45c6ccccc6N7[CH]CC1C(C2CC34)C75

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.

357-57-3#3693
357-57-3#8641
24792164#35607

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 0; CDK 2.12 · 2026-11-01
Topological polar surface area: 32.78 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 334.412 g/mol; CDK 2.12 · 2026-11-01
XLogP: 0.565; CDK 2.12 · 2026-11-01

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

inactive

Model confidence: 93.1%
Applicability domain: In domain
Scaffold similarity: 63.3%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 94.7%
Applicability domain: In domain
Scaffold similarity: 79.6%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 42.9%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 86.5%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 96.1%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 77.5%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-11-02

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: 31.3%

Recorded 2026-11-02

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 98.3%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 82.4%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 74.1%
Applicability domain: Outside domain
Scaffold similarity: 50.0%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-11-01

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: 43.4%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 98.6%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.