Structure of molecule 39040

Molecule card · MolClass #39040

862458

862458: 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
862458Mitochondrial Fusion · compound_name
MolClass ID
39040
InChIKey
KQTVMNOZJVHFJY-JQKXYWIWSA-N
Canonical SMILES
CC(=O)C3C2C(=O)N(Cc1ccccc1)C(=O)C2C4c5ccccc5(C=CN34)
Standard InChI
InChI=1S/C23H20N2O3/c1-14(26)20-18-19(21-17-10-6-5-9-16(17)11-12-24(20)21)23(28)25(22(18)27)13-15-7-3-2-4-8-15/h2-12,18-21H,13H2,1H3/t18-,19+,20-,21?/m1/s1
Stored Murcko scaffold
c1ccc(cc1)CN2[CH]C3CN4C=Cc5ccccc5C4C3[CH]2

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
57.69 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.417 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.678
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 · 862458