Molecule card · MolClass #39627

22416848

22416848: 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: 22416848Mitochondrial Fusion · compound_name
MolClass ID: 39627
InChIKey: RMVBXXJNOAXYHY-UHFFFAOYSA-N
Canonical SMILES: Oc2cc3OC(=O)c1ccccc1c3(cc2Cl)
Standard InChI: InChI=1S/C13H7ClO3/c14-10-5-9-7-3-1-2-4-8(7)13(16)17-12(9)6-11(10)15/h1-6,15H
Stored Murcko scaffold: O1[CH]c2ccccc2-c3ccccc13

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.

641-38-3#6578
23452-05-3#6970
51640-90-5#7594
6623-66-1#8623
6638-64-8#8645
1197081#16126
24797788#29451
26664643#30526
24840660#33501

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 246.646 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.658; 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 · 22416848