Structure of molecule 26068

Molecule card · MolClass #26068

24784777

24784777: 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
24784777Antifungal Pump Inhibitors · compound_name
24784777Mitochondrial Fusion · compound_name
MolClass ID
26068
InChIKey
CSXZOGWWQNYZQR-UHFFFAOYSA-N
Canonical SMILES
CC(=O)C2(C)(N(O)C(C)(C)C(c1cccs1)=[N+]2([O-]))
Standard InChI
InChI=1S/C12H16N2O3S/c1-8(15)12(4)13(16)10(9-6-5-7-18-9)11(2,3)14(12)17/h5-7,17H,1-4H3
Stored Murcko scaffold
s1cccc1C2=[NH+]CNC2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
94.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
268.334 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.485
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 · 24784777

  • Mitochondrial Fusion

    Dataset #19 · 24784777