Structure of molecule 63678

Molecule card · MolClass #63678

SPB 00514

SPB 00514: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
SPB 00514Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
63678
InChIKey
DCHNOYBTWGJUIC-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)c2noc(n2)C(=O)NNC(=O)C(Cl)(Cl)Cl
Standard InChI
InChI=1S/C12H9Cl3N4O3/c1-6-3-2-4-7(5-6)8-16-10(22-19-8)9(20)17-18-11(21)12(13,14)15/h2-5H,1H3,(H,17,20)(H,18,21)
Stored Murcko scaffold
n1ocnc1-c2ccccc2

Registry normalization: MIGRATED_RAW. 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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
97.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.584 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.994
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
66.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.2%
Applicability domain
In domain
Scaffold similarity
60.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.1%
Applicability domain
Outside domain
Scaffold similarity
27.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
57.6%
Applicability domain
Outside domain
Scaffold similarity
42.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
31.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.9%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
54.8%
Applicability domain
Outside domain
Scaffold similarity
22.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
61.0%
Applicability domain
Outside domain
Scaffold similarity
31.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
63.7%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
94.1%
Applicability domain
Outside domain
Scaffold similarity
37.5%

Recorded

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
20.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
30.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · SPB 00514