Structure of molecule 2955

Molecule card · MolClass #2955

469-83-0

469-83-0: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
2955
InChIKey
DNJVYWXIDISQRD-UHFFFAOYSA-N
Canonical SMILES
CC25(CCc1occc1C5(CCC34(CC(CCC23)C(O)(CO)C4)))
Standard InChI
InChI=1S/C20H28O3/c1-18-7-5-16-14(6-9-23-16)15(18)4-8-19-10-13(2-3-17(18)19)20(22,11-19)12-21/h6,9,13,15,17,21-22H,2-5,7-8,10-12H2,1H3
Stored Murcko scaffold
o1ccc2c1CCC3C2CCC45CCC(CCC34)C5

Registry normalization: MIGRATED_RAW. 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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
53.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.772
CDK 2.12 · 2026-08-19

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
85.8%
Applicability domain
In domain
Scaffold similarity
76.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.3%
Applicability domain
In domain
Scaffold similarity
75.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
65.8%
Applicability domain
Outside domain
Scaffold similarity
34.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
68.1%
Applicability domain
Outside domain
Scaffold similarity
25.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
85.3%
Applicability domain
In domain
Scaffold similarity
50.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
49.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
87.1%
Applicability domain
Outside domain
Scaffold similarity
27.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
70.0%
Applicability domain
Outside domain
Scaffold similarity
29.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
96.0%
Applicability domain
Outside domain
Scaffold similarity
38.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
87.5%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.4%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

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
28.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.9%
Applicability domain
Outside domain
Scaffold similarity
38.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 469-83-0