Molecule card · MolClass #152512

Brc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1

Brc1cccc(NC(=O)c2ccc(CN3CCc4ccccc4C3)cc2)c1: 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: 152512
InChIKey: ITNTXIROJIKNAX-UHFFFAOYSA-N
Canonical SMILES: O=C(NC=1C=CC=C(Br)C1)C2=CC=C(C=C2)CN3CC=4C=CC=CC4CC3
Standard InChI: InChI=1S/C23H21BrN2O/c24-21-6-3-7-22(14-21)25-23(27)19-10-8-17(9-11-19)15-26-13-12-18-4-1-2-5-20(18)16-26/h1-11,14H,12-13,15-16H2,(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc(cc2)CN3Cc4ccccc4CC3

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.

22405279#34912

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: 32.34 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 421.33 g/mol; CDK 2.12 · 2026-10-30
XLogP: 5.098; 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: 97.9%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

active

Model confidence: 50.8%
Applicability domain: In domain
Scaffold similarity: 55.8%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.4%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 74.7%
Applicability domain: In domain
Scaffold similarity: 70.6%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 63.0%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: In domain
Scaffold similarity: 53.7%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 85.1%
Applicability domain: In domain
Scaffold similarity: 57.7%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 67.9%
Applicability domain: In domain
Scaffold similarity: 72.0%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.6%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 59.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: In domain
Scaffold similarity: 55.5%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 82.0%
Applicability domain: In domain
Scaffold similarity: 55.2%

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: 72.6%
Applicability domain: In domain
Scaffold similarity: 54.8%

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: 58.0%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 87.8%
Applicability domain: In domain
Scaffold similarity: 54.6%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 64.0%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 68.7%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 53.2%

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: 75.7%
Applicability domain: In domain
Scaffold similarity: 61.5%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

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: 58.0%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.