Structure of molecule 52247

Molecule card · MolClass #52247

3715743

3715743: 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
3715743Mitochondrial Fusion · compound_name
MolClass ID
52247
InChIKey
QSYJBBIVXVGYMR-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(ccc3(OC(C)C(=O)Nc1ccccc1N2CCOCC2))Cl
Standard InChI
InChI=1S/C20H23ClN2O3/c1-14-13-16(21)7-8-19(14)26-15(2)20(24)22-17-5-3-4-6-18(17)23-9-11-25-12-10-23/h3-8,13,15H,9-12H2,1-2H3,(H,22,24)
Stored Murcko scaffold
O(c1ccccc1)C[CH]Nc2ccccc2N3CCOCC3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
50.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
374.862 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.978
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 · 3715743