Molecule card · MolClass #155357

CCC1C(O)N2C3CC1C1C(O)C4(CC12)C3N(C)c1ccccc14

CCC1C(O)N2C3CC1C1C(O)C4(CC12)C3N(C)c1ccccc14: 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: 155357
InChIKey: CJDRUOGAGYHKKD-UHFFFAOYSA-N
Canonical SMILES: OC1N2C3CC(C1CC)C4C(O)C5(C=6C=CC=CC6N(C)C35)CC24
Standard InChI: InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3
Stored Murcko scaffold: c1ccc2c(c1)NC3C4N5CCC(C4)C6CC23CC56

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.

Ajmaline#1647
3174607#16249
103293353#25324
CCC1C2CC3C4N(C)c5ccccc5C54CC(C2C5OC(C)=O)N3C1OC(C)=O#156345

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-01
Rotatable bonds: 1; CDK 2.12 · 2026-11-01
Topological polar surface area: 46.94 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 326.433 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.166; 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: 96.0%
Applicability domain: In domain
Scaffold similarity: 73.1%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 97.6%
Applicability domain: In domain
Scaffold similarity: 79.6%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 82.8%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 78.7%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 72.6%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 91.0%
Applicability domain: In domain
Scaffold similarity: 54.3%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 93.4%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.8%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-11-01

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: 39.7%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 52.5%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 61.4%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.5%

Recorded 2026-11-01

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: 50.3%

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: 96.6%
Applicability domain: In domain
Scaffold similarity: 66.8%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.