Molecule card · MolClass #151468

CN1N(c2ccccc2)C(=O)C(N2C(=O)c3ccccc3N=C2Cn2c(=O)c3ccccc3c2=O)=C1C

CN1N(c2ccccc2)C(=O)C(N2C(=O)c3ccccc3N=C2Cn2c(=O)c3ccccc3c2=O)=C1C: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.

0 source records · 21 model builds with saved results

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Structure and identifiers

MolClass ID: 151468
InChIKey: XXAIBOBHRXTSJB-UHFFFAOYSA-N
Canonical SMILES: O=C1C=2C=CC=CC2N=C(N1C=3C(=O)N(C=4C=CC=CC4)N(C3C)C)CN5C(=O)C=6C=CC=CC6C5=O
Standard InChI: InChI=1S/C28H21N5O4/c1-17-24(28(37)33(30(17)2)18-10-4-3-5-11-18)32-23(29-22-15-9-8-14-21(22)27(32)36)16-31-25(34)19-12-6-7-13-20(19)26(31)35/h3-15H,16H2,1-2H3
Stored Murcko scaffold: N=1c2ccccc2[CH]N(C3=CNN([CH]3)c4ccccc4)C1Cn5cc6ccccc6c5

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: 9; 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: 93.6 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 491.498 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.861; 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: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 95.7%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

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: 44.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.6%
Applicability domain: Outside domain
Scaffold similarity: 31.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.1%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 70.9%
Applicability domain: Outside domain
Scaffold similarity: 32.7%

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: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

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: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

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: 32.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 53.9%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 56.9%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

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: 29.2%

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: 85.8%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

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: 95.9%
Applicability domain: Outside domain
Scaffold similarity: 24.5%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 55.3%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.