Molecule card · MolClass #155299

O.COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1

O.COc1ccc(cc1C(=O)NCc1cccnc1)C(=O)NCc1cccnc1: 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: 155299
InChIKey: ICYQAMNVLLHURR-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC=1C=NC=CC1)C2=CC=C(OC)C(=C2)C(=O)NCC=3C=NC=CC3.O
Standard InChI: InChI=1S/C21H20N4O3.H2O/c1-28-19-7-6-17(20(26)24-13-15-4-2-8-22-11-15)10-18(19)21(27)25-14-16-5-3-9-23-12-16;/h2-12H,13-14H2,1H3,(H,24,26)(H,25,27);1H2
Stored Murcko scaffold: n1cccc(c1)CN[CH]c2cccc([CH]NCc3cnccc3)c2

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.

LOPAC 01162#928

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-01
Rotatable bonds: 9; CDK 2.12 · 2026-11-01
Topological polar surface area: 93.21 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 394.425 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.196; CDK 2.12 · 2026-11-01

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: In domain
Scaffold similarity: 78.2%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: In domain
Scaffold similarity: 83.8%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 75.7%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 82.8%
Applicability domain: In domain
Scaffold similarity: 62.5%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 68.6%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 66.9%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.8%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 66.7%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-11-01

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 71.2%
Applicability domain: In domain
Scaffold similarity: 56.0%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.6%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 51.5%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 63.0%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 81.1%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-11-01

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence: 98.0%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-11-01

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: In domain
Scaffold similarity: 58.2%

Recorded 2026-11-01

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 55.8%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.9%
Applicability domain: In domain
Scaffold similarity: 58.3%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.