Molecule card · MolClass #155359

Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1

Cl.Nc1c(Br)cc(Br)cc1CNC1CCC(O)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: 155359
InChIKey: QNVKOSLOVOTXKF-UHFFFAOYSA-N
Canonical SMILES: Cl.BrC=1C=C(Br)C(N)=C(C1)CNC2CCC(O)CC2
Standard InChI: InChI=1S/C13H18Br2N2O.ClH/c14-9-5-8(13(16)12(15)6-9)7-17-10-1-3-11(18)4-2-10;/h5-6,10-11,17-18H,1-4,7,16H2;1H
Stored Murcko scaffold: c1ccc(cc1)CNC2CCCCC2

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.

Ambroxol hydrochloride#1648
1952120#11466
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl#155896

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-01
Rotatable bonds: 3; CDK 2.12 · 2026-11-01
Topological polar surface area: 58.28 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 414.563 g/mol; CDK 2.12 · 2026-11-01
XLogP: 3.412; CDK 2.12 · 2026-11-01

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.9%
Applicability domain: In domain
Scaffold similarity: 95.6%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.9%
Applicability domain: In domain
Scaffold similarity: 93.2%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 56.9%
Applicability domain: In domain
Scaffold similarity: 67.7%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 75.4%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 50.2%
Applicability domain: In domain
Scaffold similarity: 76.8%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 59.9%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 70.0%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 59.0%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 70.3%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 50.6%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.6%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.9%
Applicability domain: In domain
Scaffold similarity: 70.4%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 94.4%
Applicability domain: In domain
Scaffold similarity: 75.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 77.5%
Applicability domain: In domain
Scaffold similarity: 78.4%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 74.9%
Applicability domain: In domain
Scaffold similarity: 97.7%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.9%
Applicability domain: In domain
Scaffold similarity: 80.1%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 59.2%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 73.7%

Recorded 2026-11-01

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: 79.8%

Recorded 2026-11-01

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: 80.0%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.