Structure of molecule 39679

Molecule card · MolClass #39679

24798415

24798415: 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
24798415Mitochondrial Fusion · compound_name
MolClass ID
39679
InChIKey
QAUNCSVWPUNPQB-UHFFFAOYSA-N
Canonical SMILES
Cc4ccc(CN3CCN(Cc2cn(C)nc2(c1ccccc1))CC3(CCO))o4
Standard InChI
InChI=1S/C23H30N4O2/c1-18-8-9-22(29-18)17-27-12-11-26(16-21(27)10-13-28)15-20-14-25(2)24-23(20)19-6-4-3-5-7-19/h3-9,14,21,28H,10-13,15-17H2,1-2H3
Stored Murcko scaffold
n1[nH]cc(c1-c2ccccc2)CN3CCN(Cc4occc4)CC3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
57.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.511 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.133
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 · 24798415