Molecule card · MolClass #151718

CCn1c2ccccc2c2cc(ccc12)N1C(=O)C2C3CC(C=C3)C2C1=O

CCn1c2ccccc2c2cc(ccc12)N1C(=O)C2C3CC(C=C3)C2C1=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: 151718
InChIKey: PSTLMCONLCKHGQ-UHFFFAOYSA-N
Canonical SMILES: O=C1N(C2=CC=C3C(=C2)C=4C=CC=CC4N3CC)C(=O)C5C6C=CC(C6)C15
Standard InChI: InChI=1S/C23H20N2O2/c1-2-24-18-6-4-3-5-16(18)17-12-15(9-10-19(17)24)25-22(26)20-13-7-8-14(11-13)21(20)23(25)27/h3-10,12-14,20-21H,2,11H2,1H3
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3ccc(cc32)N4[CH]C5C6C=CC(C6)C5[CH]4

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: 3; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-29
Rotatable bonds: 2; CDK 2.12 · 2026-10-29
Topological polar surface area: 42.31 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 356.418 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.941; 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: 93.6%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 85.8%
Applicability domain: In domain
Scaffold similarity: 74.8%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 81.0%
Applicability domain: In domain
Scaffold similarity: 67.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.4%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 80.2%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.5%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

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: 53.6%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

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: 43.0%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 82.5%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.8%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

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: 37.4%

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: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.