Molecule card · MolClass #152707

CC(C)(C)c1ccc(cc1)N(C=Cc1ccccc1)c1ccc2c(=O)c3ccccc3c(=O)c2c1O

CC(C)(C)c1ccc(cc1)N(C=Cc1ccccc1)c1ccc2c(=O)c3ccccc3c(=O)c2c1O: 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: 152707
InChIKey: PRADYHBINFRKCV-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=CC=C13)N(C=CC=4C=CC=CC4)C5=CC=C(C=C5)C(C)(C)C
Standard InChI: InChI=1S/C32H27NO3/c1-32(2,3)22-13-15-23(16-14-22)33(20-19-21-9-5-4-6-10-21)27-18-17-26-28(31(27)36)30(35)25-12-8-7-11-24(25)29(26)34/h4-20,36H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)C=CN(c2ccccc2)c3ccc4cc5ccccc5cc4c3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 5; CDK 2.12 · 2026-10-30
Topological polar surface area: 57.61 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 473.563 g/mol; CDK 2.12 · 2026-10-30
XLogP: 8.444; CDK 2.12 · 2026-10-30

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: 83.7%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 55.3%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.9%
Applicability domain: In domain
Scaffold similarity: 51.2%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 58.6%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 60.1%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.7%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 67.6%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 91.4%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-10-30

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: 41.3%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 62.5%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 54.1%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 73.4%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-30

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

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.