Structure of molecule 150928

Molecule card · MolClass #150928

CCOc1cc(ccc1O)C1Nc2ccc3ccccc3c2C2CC(C)(C)CC(=O)C1=2

CCOc1cc(ccc1O)C1Nc2ccc3ccccc3c2C2CC(C)(C)CC(=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
150928
InChIKey
LGDZYLLNUHZLKZ-UHFFFAOYSA-N
Canonical SMILES
O=C1C2=C(C=3C(=CC=C4C=CC=CC43)NC2C5=CC=C(O)C(OCC)=C5)CC(C)(C)C1
Standard InChI
InChI=1S/C27H27NO3/c1-4-31-23-13-17(10-12-21(23)29)26-25-19(14-27(2,3)15-22(25)30)24-18-8-6-5-7-16(18)9-11-20(24)28-26/h5-13,26,28-29H,4,14-15H2,1-3H3
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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-10-29
Hydrogen bond donors
2
CDK 2.12 · 2026-10-29
Rotatable bonds
3
CDK 2.12 · 2026-10-29
Topological polar surface area
58.56 Ų
CDK 2.12 · 2026-10-29
Molecular weight
413.509 g/mol
CDK 2.12 · 2026-10-29
XLogP
5.279
CDK 2.12 · 2026-10-29

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
97.1%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.3%
Applicability domain
Outside domain
Scaffold similarity
42.1%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
77.7%
Applicability domain
In domain
Scaffold similarity
67.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
95.0%
Applicability domain
In domain
Scaffold similarity
54.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
73.3%
Applicability domain
Outside domain
Scaffold similarity
39.4%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
81.6%
Applicability domain
In domain
Scaffold similarity
55.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
73.0%
Applicability domain
Outside domain
Scaffold similarity
47.0%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
72.9%
Applicability domain
Outside domain
Scaffold similarity
47.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded

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

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
70.0%
Applicability domain
Outside domain
Scaffold similarity
38.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.7%
Applicability domain
Outside domain
Scaffold similarity
42.7%

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
47.3%

Recorded

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

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
71.8%
Applicability domain
Outside domain
Scaffold similarity
32.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
72.0%
Applicability domain
Outside domain
Scaffold similarity
39.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
65.6%
Applicability domain
Outside domain
Scaffold similarity
44.9%

Recorded

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

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
88.9%
Applicability domain
Outside domain
Scaffold similarity
39.9%

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
28.7%

Recorded

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
41.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.