Structure of molecule 42973

Molecule card · MolClass #42973

22415035

22415035: 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
22415035Mitochondrial Fusion · compound_name
MolClass ID
42973
InChIKey
PDDCKEDFQSLYSS-CXUHLZMHSA-N
Canonical SMILES
COc1cc(ccc1(O))C(=O)NN=C(C)Cn2nc(cc2(C))[N+](=O)[O-]
Standard InChI
InChI=1S/C15H17N5O5/c1-9(8-19-10(2)6-14(18-19)20(23)24)16-17-15(22)11-4-5-12(21)13(7-11)25-3/h4-7,21H,8H2,1-3H3,(H,17,22)/b16-9+
Stored Murcko scaffold
N(=CCn1nccc1)N[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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
131.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.327 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.214
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 · 22415035