Molecule card · MolClass #153755

CC12NC(Cc3ccccc31)c1ccccc12.OC(=O)C=CC(O)=O

CC12NC(Cc3ccccc31)c1ccccc12.OC(=O)C=CC(O)=O: 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: 153755
InChIKey: QLTXKCWMEZIHBJ-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C=CC(=O)O.C=1C=CC2=C(C1)CC3NC2(C=4C=CC=CC43)C
Standard InChI: InChI=1S/C16H15N.C4H4O4/c1-16-13-8-4-2-6-11(13)10-15(17-16)12-7-3-5-9-14(12)16;5-3(6)1-2-4(7)8/h2-9,15,17H,10H2,1H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold: c1ccc2c(c1)CC3NC2c4ccccc43

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 3; CDK 2.12 · 2026-10-31
Rotatable bonds: 2; CDK 2.12 · 2026-10-31
Topological polar surface area: 86.63 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 337.37 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.844; 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

inactive

Model confidence: 68.8%
Applicability domain: In domain
Scaffold similarity: 74.5%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.7%
Applicability domain: In domain
Scaffold similarity: 73.0%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: In domain
Scaffold similarity: 54.0%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.8%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 87.6%
Applicability domain: In domain
Scaffold similarity: 55.2%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.0%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 68.5%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 77.7%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 63.6%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 57.1%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 52.9%

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: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.7%
Applicability domain: In domain
Scaffold similarity: 72.7%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 55.9%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 95.2%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 74.1%
Applicability domain: In domain
Scaffold similarity: 54.8%

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: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-31

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: 71.0%

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: 79.0%
Applicability domain: In domain
Scaffold similarity: 75.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.