Structure of molecule 48757

Molecule card · MolClass #48757

17402149

17402149: 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
17402149Mitochondrial Fusion · compound_name
MolClass ID
48757
InChIKey
MCXCZEOAQWKEHI-CXAGYDPISA-N
Canonical SMILES
COc3cccc1c3(OCC(CO)C1N(C)C(=O)Nc2ccccc2)
Standard InChI
InChI=1S/C19H22N2O4/c1-21(19(23)20-14-7-4-3-5-8-14)17-13(11-22)12-25-18-15(17)9-6-10-16(18)24-2/h3-10,13,17,22H,11-12H2,1-2H3,(H,20,23)/t13-,17-/m1/s1
Stored Murcko scaffold
[N]([CH]Nc1ccccc1)C2c3ccccc3OCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
71.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.746
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 · 17402149