Molecule card · MolClass #43251

851441

851441: 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: 851441Mitochondrial Fusion · compound_name
MolClass ID: 43251
InChIKey: WWVDXHFEDMVXFQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C5(CCSC)(NC(c1ccc(O)cc1)C4C(=O)N(c2ccc3OCCOc3(c2))C(=O)C45)
Standard InChI: InChI=1S/C25H26N2O7S/c1-32-24(31)25(9-12-35-2)20-19(21(26-25)14-3-6-16(28)7-4-14)22(29)27(23(20)30)15-5-8-17-18(13-15)34-11-10-33-17/h3-8,13,19-21,26,28H,9-12H2,1-2H3
Stored Murcko scaffold: O1c2ccc(cc2OCC1)N3[CH]C4CNC(c5ccccc5)C4[CH]3

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.

24809315#43247
848552#44201

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 139.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 498.55 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.528; 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 · 851441