Structure of molecule 39373

Molecule card · MolClass #39373

862453

862453: 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
862453Mitochondrial Fusion · compound_name
MolClass ID
39373
InChIKey
ZLODGQSEXIHXBD-PJEZACDQSA-N
Canonical SMILES
O=C(c1ccco1)C3C2C(=O)N(C(=O)C2C4c5ccccc5(C=CN34))c6ccc(F)cc6
Standard InChI
InChI=1S/C25H17FN2O4/c26-15-7-9-16(10-8-15)28-24(30)19-20(25(28)31)22(23(29)18-6-3-13-32-18)27-12-11-14-4-1-2-5-17(14)21(19)27/h1-13,19-22H/t19-,20+,21?,22-/m0/s1
Stored Murcko scaffold
o1cccc1[CH]C2N3C=Cc4ccccc4C3C5[CH]N([CH]C25)c6ccccc6

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
5
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
70.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.413 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.109
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 862453