Structure of molecule 39026

Molecule card · MolClass #39026

17511372

17511372: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
17511372Mitochondrial Fusion · compound_name
MolClass ID
39026
InChIKey
GEERZJQEGXKEOF-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1(OC))c3c[n+](c2ccc(cc2)SC(F)F)c4CCCn34
Standard InChI
InChI=1S/C21H21F2N2O2S/c1-26-18-10-5-14(12-19(18)27-2)17-13-25(20-4-3-11-24(17)20)15-6-8-16(9-7-15)28-21(22)23/h5-10,12-13,21H,3-4,11H2,1-2H3/q+1
Stored Murcko scaffold
c1ccc(cc1)-c2c[n+](-c3ccccc3)c4n2CCC4

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
52.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.467 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.913
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.

  • Mitochondrial Fusion

    Dataset #19 · 17511372