Molecule card · MolClass #151270

[O-][N+](=O)c1cc(NC(=O)CN2c3ccccc3C(=O)c3ccccc23)cc(Sc2ccc(F)cc2)c1

[O-][N+](=O)c1cc(NC(=O)CN2c3ccccc3C(=O)c3ccccc23)cc(Sc2ccc(F)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: 151270
InChIKey: BCURSSUTIYOLMD-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=CC=CC2N(C=3C=CC=CC13)CC(=O)NC4=CC(SC5=CC=C(F)C=C5)=CC(=C4)[N+](=O)[O-]
Standard InChI: InChI=1S/C27H18FN3O4S/c28-17-9-11-20(12-10-17)36-21-14-18(13-19(15-21)31(34)35)29-26(32)16-30-24-7-3-1-5-22(24)27(33)23-6-2-4-8-25(23)30/h1-15H,16H2,(H,29,32)
Stored Murcko scaffold: S(c1ccccc1)c2cccc(c2)N[CH]CN3c4ccccc4[CH]c5ccccc53

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 7; CDK 2.12 · 2026-10-29
Topological polar surface area: 117.85 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 499.515 g/mol; CDK 2.12 · 2026-10-29
XLogP: 6.435; CDK 2.12 · 2026-10-29

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: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.2%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 79.5%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 78.1%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 87.4%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 62.6%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 91.7%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-10-29

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: 41.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.5%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 96.0%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 51.8%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

Recorded 2026-10-29

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: 40.9%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 61.2%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-29

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: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.