Structure of molecule 40450

Molecule card · MolClass #40450

24786923

24786923: 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
24786923Mitochondrial Fusion · compound_name
MolClass ID
40450
InChIKey
MBGKJUFCKDORAQ-CAOOACKPSA-N
Canonical SMILES
COc3cccc(C=Nc1cccc2C(=O)NNC(=O)c12)c3(O)
Standard InChI
InChI=1S/C16H13N3O4/c1-23-12-7-2-4-9(14(12)20)8-17-11-6-3-5-10-13(11)16(22)19-18-15(10)21/h2-8,20H,1H3,(H,18,21)(H,19,22)/b17-8+
Stored Murcko scaffold
N(=Cc1ccccc1)c2cccc3c[nH][nH]cc23

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
100.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.293 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.453
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 · 24786923