Molecule card · MolClass #154055

Cl.Oc1ccc(cc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)cc1

Cl.Oc1ccc(cc1)c1sc2cc(O)ccc2c1C(=O)c1ccc(OCCN2CCCCC2)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: 154055
InChIKey: BKXVVCILCIUCLG-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(C1=CC=C(OCCN2CCCCC2)C=C1)C3=C(SC4=CC(O)=CC=C43)C=5C=CC(O)=CC5
Standard InChI: InChI=1S/C28H27NO4S.ClH/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29;/h4-13,18,30-31H,1-3,14-17H2;1H
Stored Murcko scaffold: O(c1ccc(cc1)[CH]c2c(sc3ccccc32)-c4ccccc4)CCN5CCCCC5

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.

LOPAC 01182#972

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 7; CDK 2.12 · 2026-10-31
Topological polar surface area: 98.24 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 510.046 g/mol; CDK 2.12 · 2026-10-31
XLogP: 6.166; CDK 2.12 · 2026-10-31

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

active

Model confidence: 76.4%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 71.6%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 74.4%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 70.7%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 30.0%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-10-31

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: 24.0%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 69.8%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 97.9%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.3%
Applicability domain: In domain
Scaffold similarity: 70.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 97.2%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-31

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: 46.3%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 97.9%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-31

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: 46.5%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 64.8%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.