Molecule card · MolClass #152767

CC(C)(C)c1ccc(Nc2ccc3c(=O)c4ccccc4c(=O)c3c2O)cc1

CC(C)(C)c1ccc(Nc2ccc3c(=O)c4ccccc4c(=O)c3c2O)cc1: 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: 152767
InChIKey: CIRKBTHGOBCLSB-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=CC=CC2C(=O)C3=C(O)C(=CC=C13)NC4=CC=C(C=C4)C(C)(C)C
Standard InChI: InChI=1S/C24H21NO3/c1-24(2,3)14-8-10-15(11-9-14)25-19-13-12-18-20(23(19)28)22(27)17-7-5-4-6-16(17)21(18)26/h4-13,25,28H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)Nc2ccc3cc4ccccc4cc3c2

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: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 3; CDK 2.12 · 2026-10-30
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 371.429 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.16; 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: In domain
Scaffold similarity: 63.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: In domain
Scaffold similarity: 59.2%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 79.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 79.5%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 61.5%
Applicability domain: In domain
Scaffold similarity: 56.0%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 96.3%
Applicability domain: Outside domain
Scaffold similarity: 45.9%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 56.8%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.0%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 66.6%
Applicability domain: In domain
Scaffold similarity: 65.9%

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: In domain
Scaffold similarity: 53.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 52.9%
Applicability domain: In domain
Scaffold similarity: 53.0%

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: 93.0%
Applicability domain: In domain
Scaffold similarity: 72.6%

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: In domain
Scaffold similarity: 60.2%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 66.0%
Applicability domain: In domain
Scaffold similarity: 91.7%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 94.6%

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: In domain
Scaffold similarity: 53.8%

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: 65.3%
Applicability domain: In domain
Scaffold similarity: 53.1%

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: 36.6%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 75.4%
Applicability domain: In domain
Scaffold similarity: 59.4%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.