Structure of molecule 40622

Molecule card · MolClass #40622

24823403

24823403: 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
24823403Mitochondrial Fusion · compound_name
MolClass ID
40622
InChIKey
KXJLPMKPWNUJQP-UHFFFAOYSA-N
Canonical SMILES
CC(=O)Oc1cccc(c1)N2C(=O)c3ccc(cc3(C2(=O)))C(=O)Nc4cnc(O)nc4(O)
Standard InChI
InChI=1S/C21H14N4O7/c1-10(26)32-13-4-2-3-12(8-13)25-19(29)14-6-5-11(7-15(14)20(25)30)17(27)23-16-9-22-21(31)24-18(16)28/h2-9H,1H3,(H,23,27)(H2,22,24,28,31)
Stored Murcko scaffold
n1cncc(c1)N[CH]c2ccc3cn(cc3c2)-c4ccccc4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
159.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
434.359 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.236
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 · 24823403