Molecule card · MolClass #152821

Oc1c(ccc2c(=O)c3ccccc3c(=O)c12)C(=O)Nc1cccc(Cl)c1

Oc1c(ccc2c(=O)c3ccccc3c(=O)c12)C(=O)Nc1cccc(Cl)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: 152821
InChIKey: INRNBWXGWDSWCF-UHFFFAOYSA-N
Canonical SMILES: O=C(NC=1C=CC=C(Cl)C1)C2=CC=C3C(=O)C=4C=CC=CC4C(=O)C3=C2O
Standard InChI: InChI=1S/C21H12ClNO4/c22-11-4-3-5-12(10-11)23-21(27)16-9-8-15-17(20(16)26)19(25)14-7-2-1-6-13(14)18(15)24/h1-10,26H,(H,23,27)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc3cc4ccccc4cc3c2

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.

550#19060
572#19082
581#19091
2250#20702
2345#20793
4619#22957
Cc1ccccc1NC(=O)c1ccc2c(=O)c3ccccc3c(=O)c2c1O#152786

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 3; CDK 2.12 · 2026-10-30
Topological polar surface area: 83.47 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 377.778 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.724; 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: 99.1%
Applicability domain: In domain
Scaffold similarity: 82.6%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.6%
Applicability domain: In domain
Scaffold similarity: 85.0%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 57.2%
Applicability domain: In domain
Scaffold similarity: 90.1%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 82.3%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 65.2%
Applicability domain: In domain
Scaffold similarity: 61.6%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 96.3%
Applicability domain: In domain
Scaffold similarity: 83.6%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 53.1%
Applicability domain: In domain
Scaffold similarity: 61.4%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 93.5%
Applicability domain: In domain
Scaffold similarity: 92.9%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 62.8%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 52.3%
Applicability domain: In domain
Scaffold similarity: 80.6%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 68.9%
Applicability domain: In domain
Scaffold similarity: 64.5%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 68.8%
Applicability domain: In domain
Scaffold similarity: 54.2%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 79.7%

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: 65.3%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 70.5%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 70.0%
Applicability domain: In domain
Scaffold similarity: 71.5%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.5%
Applicability domain: In domain
Scaffold similarity: 78.3%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 85.1%
Applicability domain: In domain
Scaffold similarity: 62.3%

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: 74.9%
Applicability domain: In domain
Scaffold similarity: 66.9%

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: 60.4%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 58.7%
Applicability domain: In domain
Scaffold similarity: 67.2%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.