Structure of molecule 28395

Molecule card · MolClass #28395

3717625

3717625: 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
3717625Antifungal Pump Inhibitors · compound_name
3717625Mitochondrial Fusion · compound_name
MolClass ID
28395
InChIKey
CXGROUGUBSOUJT-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(O)cc(O)c1c3onc(c3(c2cscn2))C(F)(F)F
Standard InChI
InChI=1S/C14H9F3N2O3S/c1-6-2-7(20)3-9(21)10(6)12-11(8-4-23-5-18-8)13(19-22-12)14(15,16)17/h2-5,20-21H,1H3
Stored Murcko scaffold
n1oc(-c2ccccc2)c(c1)-c3ncsc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
107.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.295 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.964
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 · 3717625

  • Mitochondrial Fusion

    Dataset #19 · 3717625