Molecule card · MolClass #48774

17401705

17401705: 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: 17401705Mitochondrial Fusion · compound_name
MolClass ID: 48774
InChIKey: OWPKWOOBDRCZIN-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(O)=C3C(C1)=NC(=C(C#N)C23(CCCCC2))SCC(N)=O)
Standard InChI: InChI=1S/C19H25N3O2S/c1-18(2)8-13-16(14(23)9-18)19(6-4-3-5-7-19)12(10-20)17(22-13)25-11-15(21)24/h23H,3-9,11H2,1-2H3,(H2,21,24)
Stored Murcko scaffold: N=1C=CC2(C3=CCCCC13)CCCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.82; 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 · 17401705