Molecule card · MolClass #38765

24789747

24789747: 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: 24789747Mitochondrial Fusion · compound_name
MolClass ID: 38765
InChIKey: XCPZJDYJAXIWTF-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)C4CC2(CC(C)(C)NC(N2)=S)Oc3cc(O)ccc34
Standard InChI: InChI=1S/C21H24N2O2S/c1-13-5-4-6-14(9-13)17-11-21(12-20(2,3)22-19(26)23-21)25-18-10-15(24)7-8-16(17)18/h4-10,17,24H,11-12H2,1-3H3,(H2,22,23,26)
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
17507677#39030
24813233#39235
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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.77; 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 · 24789747