Structure of molecule 36086

Molecule card · MolClass #36086

3717798

3717798: 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
3717798Mitochondrial Fusion · compound_name
MolClass ID
36086
InChIKey
REVGNUIMKCBNQX-UHFFFAOYSA-N
Canonical SMILES
CCC(C)(C)N2C(=O)NC=1CCCC=1C2(=O)
Standard InChI
InChI=1S/C12H18N2O2/c1-4-12(2,3)14-10(15)8-6-5-7-9(8)13-11(14)16/h4-7H2,1-3H3,(H,13,16)
Stored Murcko scaffold
[N]1[CH]NC2=C([CH]1)CCC2

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
49.41 Ų
CDK 2.12 · 2026-08-19
Molecular weight
222.284 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.15
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 3717798