Molecule card · MolClass #151112

O=C1N(Cc2occc2)C(Cn2c(=O)c3ccccc3c2=O)=Nc2ccccc12

O=C1N(Cc2occc2)C(Cn2c(=O)c3ccccc3c2=O)=Nc2ccccc12: 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: 151112
InChIKey: VAUJNXMUFFVKPL-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=CC=CC2N=C(N1CC=3OC=CC3)CN4C(=O)C=5C=CC=CC5C4=O
Standard InChI: InChI=1S/C22H15N3O4/c26-20-15-7-1-2-8-16(15)21(27)25(20)13-19-23-18-10-4-3-9-17(18)22(28)24(19)12-14-6-5-11-29-14/h1-11H,12-13H2
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C1Cn3cc4ccccc4c3)Cc5occc5

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: 6; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 4; CDK 2.12 · 2026-10-29
Topological polar surface area: 83.19 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 385.373 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.078; 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: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.1%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 72.7%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.8%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.3%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 57.0%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 59.3%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 93.6%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

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: 67.8%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 27.1%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 32.2%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 53.2%
Applicability domain: Outside domain
Scaffold similarity: 31.1%

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: 30.0%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

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: 26.4%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.