Structure of molecule 156253

Molecule card · MolClass #156253

CC12CCC3C(CCC4(O)CC(O)CCC34C=NNC(N)=O)C1(O)CCC2C1COC(=O)C=1

CC12CCC3C(CCC4(O)CC(O)CCC34C=NNC(N)=O)C1(O)CCC2C1COC(=O)C=1: 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
156253
InChIKey
GFJQQPYCTIQFPJ-UHFFFAOYSA-N
Canonical SMILES
O=C1OCC(=C1)C2CCC3(O)C4CCC5(O)CC(O)CCC5(C=NNC(=O)N)C4CCC23C
Standard InChI
InChI=1S/C24H35N3O6/c1-21-6-3-17-18(24(21,32)9-5-16(21)14-10-19(29)33-12-14)4-8-23(31)11-15(28)2-7-22(17,23)13-26-27-20(25)30/h10,13,15-18,28,31-32H,2-9,11-12H2,1H3,(H3,25,27,30)
Stored Murcko scaffold
O1[CH]C=C(C1)C2CCC3C2CCC4C5CCCCC5CCC34

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
9
CDK 2.12 · 2026-11-02
Hydrogen bond donors
5
CDK 2.12 · 2026-11-02
Rotatable bonds
4
CDK 2.12 · 2026-11-02
Topological polar surface area
154.47 Ų
CDK 2.12 · 2026-11-02
Molecular weight
461.552 g/mol
CDK 2.12 · 2026-11-02
XLogP
0.798
CDK 2.12 · 2026-11-02

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
43.6%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
88.2%
Applicability domain
In domain
Scaffold similarity
70.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.1%
Applicability domain
In domain
Scaffold similarity
82.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
59.4%
Applicability domain
In domain
Scaffold similarity
65.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
68.0%
Applicability domain
Outside domain
Scaffold similarity
33.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
77.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
68.4%
Applicability domain
In domain
Scaffold similarity
54.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
74.4%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
56.0%
Applicability domain
Outside domain
Scaffold similarity
33.5%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
84.6%
Applicability domain
In domain
Scaffold similarity
70.3%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

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
33.8%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
65.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
86.0%
Applicability domain
Outside domain
Scaffold similarity
44.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
72.0%
Applicability domain
In domain
Scaffold similarity
67.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
70.0%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.9%
Applicability domain
In domain
Scaffold similarity
68.9%

Recorded

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
72.1%

Recorded

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
Outside domain
Scaffold similarity
49.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
73.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.