Structure of molecule 39686

Molecule card · MolClass #39686

3711498

3711498: 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
3711498Mitochondrial Fusion · compound_name
MolClass ID
39686
InChIKey
QOVWWNDYGWTCLE-UHFFFAOYSA-N
Canonical SMILES
CCN3C(=O)C(C(=O)CN1CC(C)OC(C)C1)=C(N)N(Cc2ccccc2)C3(=O)
Standard InChI
InChI=1S/C21H28N4O4/c1-4-24-20(27)18(17(26)13-23-10-14(2)29-15(3)11-23)19(22)25(21(24)28)12-16-8-6-5-7-9-16/h5-9,14-15H,4,10-13,22H2,1-3H3
Stored Murcko scaffold
[N]1[CH]C(=CN([CH]1)Cc2ccccc2)[CH]CN3CCOCC3

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
8
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
96.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.472 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.486
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 · 3711498