Structure of molecule 52234

Molecule card · MolClass #52234

3717015

3717015: 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
3717015Mitochondrial Fusion · compound_name
MolClass ID
52234
InChIKey
BSCJGOVRDFHXFF-UHFFFAOYSA-N
Canonical SMILES
CCCC2(CCC)(NC(=O)N(CC(=O)Nc1cccc(c1)OC)C2(=O))
Standard InChI
InChI=1S/C18H25N3O4/c1-4-9-18(10-5-2)16(23)21(17(24)20-18)12-15(22)19-13-7-6-8-14(11-13)25-3/h6-8,11H,4-5,9-10,12H2,1-3H3,(H,19,22)(H,20,24)
Stored Murcko scaffold
c1ccc(cc1)N[CH]CN2[CH]NC[CH]2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
87.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.396
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 · 3717015