Molecule card · MolClass #49846

22415508

22415508: 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: 22415508Mitochondrial Fusion · compound_name
MolClass ID: 49846
InChIKey: STPQBRUWBPEJCN-UHFFFAOYSA-N
Canonical SMILES: OCCN(CCO)CC(O)COc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C23H35NO4/c25-7-5-24(6-8-26)15-21(27)16-28-22-3-1-20(2-4-22)23-12-17-9-18(13-23)11-19(10-17)14-23/h1-4,17-19,21,25-27H,5-16H2
Stored Murcko scaffold: c1ccc(cc1)C23CC4CC(CC(C4)C2)C3

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.

1244471#13035
1537846#13040
47202232#34472
24827494#49025
24802670#49449
24780962#49808
22403230#50219

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.728; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22415508