Structure of molecule 28626

Molecule card · MolClass #28626

24807079

24807079: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24807079Antifungal Pump Inhibitors · compound_name
24810194Mitochondrial Fusion · compound_name
24807079Mitochondrial Fusion · compound_name
MolClass ID
28626
InChIKey
RFPDFESDVUGLCK-UHFFFAOYSA-N
Canonical SMILES
CN(C=CC(=CC=[N+](C)c1ccccc1)OCCCS(=O)(=O)[O-])c2ccccc2
Standard InChI
InChI=1S/C22H26N2O4S/c1-23(20-10-5-3-6-11-20)16-14-22(28-18-9-19-29(25,26)27)15-17-24(2)21-12-7-4-8-13-21/h3-8,10-17H,9,18-19H2,1-2H3
Stored Murcko scaffold
C(C=CNc1ccccc1)=CC=[NH+]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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
81.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
414.52 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.557
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 · 24807079

  • Mitochondrial Fusion

    Dataset #19 · 24807079

  • Mitochondrial Fusion

    Dataset #19 · 24810194