Structure of molecule 33323

Molecule card · MolClass #33323

14744376

14744376: 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
14744376Antifungal Pump Inhibitors · compound_name
14744376Mitochondrial Fusion · compound_name
MolClass ID
33323
InChIKey
ZGELFQFBUHCRHA-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c3nnc(c2ccccc23)n5nnc4ccccc45
Standard InChI
InChI=1S/C21H15N5/c1-14-10-12-15(13-11-14)20-16-6-2-3-7-17(16)21(24-23-20)26-19-9-5-4-8-18(19)22-25-26/h2-13H,1H3
Stored Murcko scaffold
n1nc(c2ccccc2c1-c3ccccc3)-n4nnc5ccccc54

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
56.49 Ų
CDK 2.12 · 2026-08-19
Molecular weight
337.378 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.948
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 · 14744376

  • Mitochondrial Fusion

    Dataset #19 · 14744376