Structure of molecule 46811

Molecule card · MolClass #46811

24785400

24785400: 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
24785400Mitochondrial Fusion · compound_name
MolClass ID
46811
InChIKey
QQYROWFCSCMEMW-CAOOACKPSA-N
Canonical SMILES
COc2ccc(C=NNC(=O)CCNc1nnc(O)nc1(O))c(c2)OC
Standard InChI
InChI=1S/C15H18N6O5/c1-25-10-4-3-9(11(7-10)26-2)8-17-19-12(22)5-6-16-13-14(23)18-15(24)21-20-13/h3-4,7-8H,5-6H2,1-2H3,(H,16,20)(H,19,22)(H2,18,21,23,24)/b17-8+
Stored Murcko scaffold
n1nc(cnc1)NCC[CH]NN=Cc2ccccc2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
151.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.341 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.502
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 · 24785400