Molecule card · MolClass #50403

17513241

17513241: 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: 17513241Mitochondrial Fusion · compound_name
MolClass ID: 50403
InChIKey: IWPWPOQEYJTQHH-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4c(C)c(C)sc4(NC(=O)CN2CCC3(O)(CCCCC3(C2(c1ccc(F)cc1))))
Standard InChI: InChI=1S/C25H31FN2O4S/c1-15-16(2)33-23(21(15)24(30)32-3)27-20(29)14-28-13-12-25(31)11-5-4-6-19(25)22(28)17-7-9-18(26)10-8-17/h7-10,19,22,31H,4-6,11-14H2,1-3H3,(H,27,29)
Stored Murcko scaffold: s1cccc1N[CH]CN2CCC3CCCCC3C2c4ccccc4

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.

17513301#50413
17513369#50436
17505668#50651

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 474.59 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.654; 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 · 17513241