Molecule card · MolClass #150979

CN(C)c1cc(Nc2ccc(C)cc2)c2c(=O)c3ccccc3c3onc1c32

CN(C)c1cc(Nc2ccc(C)cc2)c2c(=O)c3ccccc3c3onc1c32: 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: 150979
InChIKey: SBYIJBGGJVBVGV-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=CC=CC2C=3ON=C4C(=CC(NC5=CC=C(C=C5)C)=C1C43)N(C)C
Standard InChI: InChI=1S/C23H19N3O2/c1-13-8-10-14(11-9-13)24-17-12-18(26(2)3)21-20-19(17)22(27)15-6-4-5-7-16(15)23(20)28-25-21/h4-12,24H,1-3H3
Stored Murcko scaffold: n1oc2c3ccccc3cc4c(ccc1c24)Nc5ccccc5

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.

1333477#15033
0310-0259#24592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 3; CDK 2.12 · 2026-10-29
Topological polar surface area: 58.37 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 369.417 g/mol; CDK 2.12 · 2026-10-29
XLogP: 5.631; 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: 92.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 69.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 51.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 77.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 62.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 94.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

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: 86.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

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: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 70.7%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 89.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 51.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

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: Undetermined
Scaffold similarity: Not recorded

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: 79.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 81.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.