Molecule card · MolClass #152753

Br.CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)Cn1c(NCCO)nc2ccccc12

Br.CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)Cn1c(NCCO)nc2ccccc12: 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: 152753
InChIKey: JBRLJIHUQYRHTL-UHFFFAOYSA-N
Canonical SMILES: Br.O=C(C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CN2C(=NC=3C=CC=CC32)NCCO
Standard InChI: InChI=1S/C25H33N3O3.BrH/c1-24(2,3)17-13-16(14-18(22(17)31)25(4,5)6)21(30)15-28-20-10-8-7-9-19(20)27-23(28)26-11-12-29;/h7-10,13-14,29,31H,11-12,15H2,1-6H3,(H,26,27);1H
Stored Murcko scaffold: n1cn(c2ccccc12)C[CH]c3ccccc3

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.

FC(F)(F)c1nc2ccccc2n1CC(=O)c1ccccc1#152264

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-30
Rotatable bonds: 8; CDK 2.12 · 2026-10-30
Topological polar surface area: 87.38 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 504.46 g/mol; CDK 2.12 · 2026-10-30
XLogP: 6.067; 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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 75.3%
Applicability domain: In domain
Scaffold similarity: 74.2%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.1%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 51.2%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 69.7%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 65.3%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 67.3%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin+

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 72.7%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

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: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

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: 42.7%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 64.5%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.4%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 87.8%
Applicability domain: In domain
Scaffold similarity: 53.5%

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: 60.5%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.4%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.