Molecule card · MolClass #150776

Cl.O=C1c2ccccc2OC(c2ccccc2)C1NC1CCCCC1

Cl.O=C1c2ccccc2OC(c2ccccc2)C1NC1CCCCC1: 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: 150776
InChIKey: MVZVLVXMXAXDCF-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C1C=2C=CC=CC2OC(C=3C=CC=CC3)C1NC4CCCCC4
Standard InChI: InChI=1S/C21H23NO2.ClH/c23-20-17-13-7-8-14-18(17)24-21(15-9-3-1-4-10-15)19(20)22-16-11-5-2-6-12-16;/h1,3-4,7-10,13-14,16,19,21-22H,2,5-6,11-12H2;1H
Stored Murcko scaffold: O1c2ccccc2[CH]C(NC3CCCCC3)C1c4ccccc4

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.

BTB 14851#57379

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-28
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-28
Rotatable bonds: 3; CDK 2.12 · 2026-10-28
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-10-28
Molecular weight: 357.874 g/mol; CDK 2.12 · 2026-10-28
XLogP: 5.575; CDK 2.12 · 2026-10-28

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: 63.1%

Recorded 2026-10-28

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.6%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-10-28

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 61.5%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-28

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.8%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-10-28

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.6%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-10-28

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-28

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-28

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 84.2%
Applicability domain: In domain
Scaffold similarity: 55.6%

Recorded 2026-10-28

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.1%

Recorded 2026-10-28

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

Ensemble · model #12 · build #23

actin-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-28

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 74.2%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-10-28

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-10-28

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 70.1%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-28

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: 59.2%

Recorded 2026-10-28

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 79.5%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-10-28

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-10-28

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 60.2%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-10-28

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-10-28

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 91.1%
Applicability domain: In domain
Scaffold similarity: 54.3%

Recorded 2026-10-28

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: 36.3%

Recorded 2026-10-28

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 58.9%

Recorded 2026-10-28

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.