Structure of molecule 36789

Molecule card · MolClass #36789

24784953

24784953: 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
24784953Mitochondrial Fusion · compound_name
MolClass ID
36789
InChIKey
YJDBZLADACHBMZ-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)NN2C(C)Nc1ccccc1C2(=O)
Standard InChI
InChI=1S/C12H15N3O3/c1-3-18-12(17)14-15-8(2)13-10-7-5-4-6-9(10)11(15)16/h4-8,13H,3H2,1-2H3,(H,14,17)
Stored Murcko scaffold
[N]1[CH]c2ccccc2NC1

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
70.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
249.266 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.255
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 · 24784953