Molecule card · MolClass #39235

24813233

24813233: 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: 24813233Mitochondrial Fusion · compound_name
MolClass ID: 39235
InChIKey: BTCOZNHGOKWHSS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C4CC2(CC(C)(C)NC(N2)=S)Oc3cc(O)cc(C)c34
Standard InChI: InChI=1S/C23H28N2O4S/c1-13-8-15(26)10-19-20(13)16(14-6-7-17(27-4)18(9-14)28-5)11-23(29-19)12-22(2,3)24-21(30)25-23/h6-10,16,26H,11-12H2,1-5H3,(H2,24,25,30)
Stored Murcko scaffold: O1c2ccccc2C(c3ccccc3)CC14N[CH]NCC4

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.

24802218#38346
24789747#38765
17507677#39030
22415090#39411
24800934#40633

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.332; 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 · 24813233