Structure of molecule 44953

Molecule card · MolClass #44953

17511196

17511196: 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
17511196Mitochondrial Fusion · compound_name
MolClass ID
44953
InChIKey
HJVSJMBRFGITNA-ODCIPOBUSA-N
Canonical SMILES
CC2(C)(OC3OC(C(=O)NN=Cc1cc(ccc1(O))Br)C4OC(C)(C)OC4(C3(O2)))
Standard InChI
InChI=1S/C19H23BrN2O7/c1-18(2)26-12-13(27-18)15-17(29-19(3,4)28-15)25-14(12)16(24)22-21-8-9-7-10(20)5-6-11(9)23/h5-8,12-15,17,23H,1-4H3,(H,22,24)/b21-8+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]C2OC3OCOC3C4OCOC24

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
107.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.299 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.177
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 · 17511196