Structure of molecule 41778

Molecule card · MolClass #41778

24788123

24788123: 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
24788123Mitochondrial Fusion · compound_name
MolClass ID
41778
InChIKey
YTZVAMUCYKFPBM-OMCISZLKSA-N
Canonical SMILES
COc1cc(ccc1(O))C=NNC(=O)c3c(C)nnn3(c2nonc2(N))
Standard InChI
InChI=1S/C14H14N8O4/c1-7-11(22(21-17-7)13-12(15)19-26-20-13)14(24)18-16-6-8-3-4-9(23)10(5-8)25-2/h3-6,23H,1-2H3,(H2,15,19)(H,18,24)/b16-6+
Stored Murcko scaffold
n1nn(-c2nonc2)c(c1)[CH]NN=Cc3ccccc3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
166.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.313 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.806
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 · 24788123