Molecule card · MolClass #151057

Cc1cc(C)cc(c1)N1C(=O)NC(=O)C(=CC2C(C)=NN(C2=O)c2ccccc2)C1=O

Cc1cc(C)cc(c1)N1C(=O)NC(=O)C(=CC2C(C)=NN(C2=O)c2ccccc2)C1=O: 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: 151057
InChIKey: DMBNRBIUHRYQFY-UHFFFAOYSA-N
Canonical SMILES: O=C1NC(=O)N(C(=O)C1=CC2C(=O)N(N=C2C)C=3C=CC=CC3)C=4C=C(C=C(C4)C)C
Standard InChI: InChI=1S/C23H20N4O4/c1-13-9-14(2)11-17(10-13)26-21(29)19(20(28)24-23(26)31)12-18-15(3)25-27(22(18)30)16-7-5-4-6-8-16/h4-12,18H,1-3H3,(H,24,28,31)
Stored Murcko scaffold: N1=CC(C=C2[CH]N[CH]N([CH]2)c3ccccc3)[CH]N1c4ccccc4

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: 8; 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: 99.15 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 416.43 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.794; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.5%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 63.4%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.5%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 71.2%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

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: 39.3%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 30.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.5%

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: 51.9%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

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: 35.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

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: 37.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 66.5%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

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: 33.5%

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: 91.1%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 22.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.