Structure of molecule 28280

Molecule card · MolClass #28280

14728344

14728344: 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
14728344Antifungal Pump Inhibitors · compound_name
14728344Mitochondrial Fusion · compound_name
MolClass ID
28280
InChIKey
JQNZEWLIHFYAOQ-UHFFFAOYSA-N
Canonical SMILES
CC(C)C5OC3c2cccc1cccc(c12)C3N5(c4ccccc4)
Standard InChI
InChI=1S/C22H21NO/c1-14(2)22-23(16-10-4-3-5-11-16)20-17-12-6-8-15-9-7-13-18(19(15)17)21(20)24-22/h3-14,20-22H,1-2H3
Stored Murcko scaffold
O1CN(c2ccccc2)C3c4cccc5cccc(c54)C13

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
2
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
12.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
315.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.073
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 · 14728344

  • Mitochondrial Fusion

    Dataset #19 · 14728344