Molecule card · MolClass #152941

Br.CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CN1CCCCC1

Br.CC(C)(C)c1cc(cc(c1O)C(C)(C)C)C(=O)CN1CCCCC1: 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: 152941
InChIKey: SCBSQIMYBBFOMQ-UHFFFAOYSA-N
Canonical SMILES: Br.O=C(C=1C=C(C(O)=C(C1)C(C)(C)C)C(C)(C)C)CN2CCCCC2
Standard InChI: InChI=1S/C21H33NO2.BrH/c1-20(2,3)16-12-15(13-17(19(16)24)21(4,5)6)18(23)14-22-10-8-7-9-11-22;/h12-13,24H,7-11,14H2,1-6H3;1H
Stored Murcko scaffold: c1ccc(cc1)[CH]CN2CCCCC2

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.

24828600#45685

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 40.54 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 412.404 g/mol; CDK 2.12 · 2026-10-30
XLogP: 5.944; 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: 97.1%
Applicability domain: In domain
Scaffold similarity: 52.9%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 99.3%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 51.9%
Applicability domain: In domain
Scaffold similarity: 91.4%

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: 90.9%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: In domain
Scaffold similarity: 74.1%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: In domain
Scaffold similarity: 58.1%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 72.0%
Applicability domain: In domain
Scaffold similarity: 80.1%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 81.6%
Applicability domain: In domain
Scaffold similarity: 88.2%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.5%
Applicability domain: In domain
Scaffold similarity: 50.4%

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: In domain
Scaffold similarity: 67.7%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 65.3%
Applicability domain: In domain
Scaffold similarity: 52.9%

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: 99.4%
Applicability domain: In domain
Scaffold similarity: 78.0%

Recorded 2026-10-30

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 80.5%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 76.0%
Applicability domain: In domain
Scaffold similarity: 74.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 88.0%
Applicability domain: In domain
Scaffold similarity: 67.6%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.1%
Applicability domain: In domain
Scaffold similarity: 76.2%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 99.8%
Applicability domain: In domain
Scaffold similarity: 51.3%

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: 87.1%
Applicability domain: In domain
Scaffold similarity: 79.3%

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: 49.1%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.0%
Applicability domain: In domain
Scaffold similarity: 80.2%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.