Structure of molecule 26695

Molecule card · MolClass #26695

22414313

22414313: 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
22414313Antifungal Pump Inhibitors · compound_name
22414313Mitochondrial Fusion · compound_name
MolClass ID
26695
InChIKey
JGLXKWSISZFTKF-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C2CC(=O)c1c(ccs1)C2
Standard InChI
InChI=1S/C10H10O3S/c1-13-10(12)7-4-6-2-3-14-9(6)8(11)5-7/h2-3,7H,4-5H2,1H3
Stored Murcko scaffold
s1ccc2c1[CH]CCC2

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
3
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
71.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
210.251 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.519
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 · 22414313

  • Mitochondrial Fusion

    Dataset #19 · 22414313