Structure of molecule 39400

Molecule card · MolClass #39400

14733320

14733320: 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
14733320Mitochondrial Fusion · compound_name
MolClass ID
39400
InChIKey
PDRFPDKJTNXYFQ-UHFFFAOYSA-N
Canonical SMILES
Cc4cccc(C)c4(CN2C(=O)C3CSCN3(c1ccc(cc12)C(F)(F)F))
Standard InChI
InChI=1S/C20H19F3N2OS/c1-12-4-3-5-13(2)15(12)9-24-17-8-14(20(21,22)23)6-7-16(17)25-11-27-10-18(25)19(24)26/h3-8,18H,9-11H2,1-2H3
Stored Murcko scaffold
S1CN2c3ccccc3N([CH]C2C1)Cc4ccccc4

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
48.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.44 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.224
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 · 14733320