Structure of molecule 47597

Molecule card · MolClass #47597

17412323

17412323: 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
17412323Mitochondrial Fusion · compound_name
MolClass ID
47597
InChIKey
RDLLUIGPQHVJSD-UHFFFAOYSA-N
Canonical SMILES
O=C(CNC(=O)OCc1ccccc1)Oc3cc4OC(=O)C=C(c2ccccc2)c4(cc3Cl)
Standard InChI
InChI=1S/C25H18ClNO6/c26-20-11-19-18(17-9-5-2-6-10-17)12-23(28)32-21(19)13-22(20)33-24(29)14-27-25(30)31-15-16-7-3-1-4-8-16/h1-13H,14-15H2,(H,27,30)
Stored Murcko scaffold
O1[CH]C=C(c2ccccc2)c3ccc(O[CH]CN[CH]OCc4ccccc4)cc13

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
90.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
463.867 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.092
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 · 17412323