Structure of molecule 40755

Molecule card · MolClass #40755

14741332

14741332: 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
14741332Mitochondrial Fusion · compound_name
MolClass ID
40755
InChIKey
QRDGOQOISAEZJF-UHFFFAOYSA-N
Canonical SMILES
CN2C(=O)CC(NNC(=O)c1ccccc1)C2(=O)
Standard InChI
InChI=1S/C12H13N3O3/c1-15-10(16)7-9(12(15)18)13-14-11(17)8-5-3-2-4-6-8/h2-6,9,13H,7H2,1H3,(H,14,17)
Stored Murcko scaffold
[N]1[CH]CC([CH]1)NN[CH]c2ccccc2

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
78.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
247.25 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.568
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 · 14741332