Structure of molecule 36545

Molecule card · MolClass #36545

24782158

24782158: 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
24782158Mitochondrial Fusion · compound_name
MolClass ID
36545
InChIKey
JAFBRVZWAUSSAY-LEDOBFOHSA-N
Canonical SMILES
COc5ccccc5(CN3CC2CC(c1cccc(C)n1)N4CCCC24(C3(=O)))
Standard InChI
InChI=1S/C23H27N3O2/c1-16-7-5-9-19(24-16)20-13-18-15-25(14-17-8-3-4-10-21(17)28-2)22(27)23(18)11-6-12-26(20)23/h3-5,7-10,18,20H,6,11-15H2,1-2H3/t18-,20-,23-/m0/s1
Stored Murcko scaffold
n1ccccc1C2N3CCCC43[CH]N(Cc5ccccc5)CC4C2

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
45.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.48 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.433
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 · 24782158