Structure of molecule 38991

Molecule card · MolClass #38991

17503873

17503873: 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
17503873Mitochondrial Fusion · compound_name
MolClass ID
38991
InChIKey
WCNSSBRGCNUNTP-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(C2CCC3(C)(C(=O)N(NC(=O)c1ccccc1(O))C2(=O)))
Standard InChI
InChI=1S/C17H20N2O4/c1-16(2)11-8-9-17(16,3)15(23)19(14(11)22)18-13(21)10-6-4-5-7-12(10)20/h4-7,11,20H,8-9H2,1-3H3,(H,18,21)
Stored Murcko scaffold
c1ccc(cc1)[CH]NN2[CH]C3CCC([CH]2)C3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
86.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.319
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 · 17503873