Molecule card · MolClass #38346

24802218

24802218: 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: 24802218Mitochondrial Fusion · compound_name
MolClass ID: 38346
InChIKey: YEAWPNXMKIQDLX-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(O)cc3OC4(CC(c1ccc(F)cc1)c23)(CC(C)(C)NC(N4)=S)
Standard InChI: InChI=1S/C21H23FN2O2S/c1-12-8-15(25)9-17-18(12)16(13-4-6-14(22)7-5-13)10-21(26-17)11-20(2,3)23-19(27)24-21/h4-9,16,25H,10-11H2,1-3H3,(H2,23,24,27)
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.

24789747#38765
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: 386.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.931; 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 · 24802218