Structure of molecule 27781

Molecule card · MolClass #27781

14737085

14737085: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14737085Antifungal Pump Inhibitors · compound_name
14737085Mitochondrial Fusion · compound_name
MolClass ID
27781
InChIKey
HWINPZKFOPHTLI-UHFFFAOYSA-N
Canonical SMILES
COc1cccc(c1)Nc3nc2ccccc2n4nnnc34
Standard InChI
InChI=1S/C15H12N6O/c1-22-11-6-4-5-10(9-11)16-14-15-18-19-20-21(15)13-8-3-2-7-12(13)17-14/h2-9H,1H3,(H,16,17)
Stored Murcko scaffold
n1nc2c(nc3ccccc3n2n1)Nc4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
77.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
292.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.599
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 14737085

  • Mitochondrial Fusion

    Dataset #19 · 14737085