Structure of molecule 26259

Molecule card · MolClass #26259

858138

858138: 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
858138Antifungal Pump Inhibitors · compound_name
858138Mitochondrial Fusion · compound_name
MolClass ID
26259
InChIKey
WEJPJKNIRSDDBM-UHFFFAOYSA-N
Canonical SMILES
C=CCNc1nc(cs1)C3(C)(CC2(CC(C)(C)OC2(=O))C(=O)O3)
Standard InChI
InChI=1S/C16H20N2O4S/c1-5-6-17-13-18-10(7-23-13)15(4)9-16(12(20)22-15)8-14(2,3)21-11(16)19/h5,7H,1,6,8-9H2,2-4H3,(H,17,18)
Stored Murcko scaffold
n1cscc1C2O[CH]C3([CH]OCC3)C2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
105.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.408 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.094
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 · 858138

  • Mitochondrial Fusion

    Dataset #19 · 858138