Molecule card · MolClass #44201

848552

848552: 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: 848552Mitochondrial Fusion · compound_name
MolClass ID: 44201
InChIKey: VFOVZBMOVLHSID-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C5(C)(NC(c1ccc(O)cc1)C4C(=O)N(c2ccc3OCCOc3(c2))C(=O)C45)
Standard InChI: InChI=1S/C23H22N2O7/c1-23(22(29)30-2)18-17(19(24-23)12-3-6-14(26)7-4-12)20(27)25(21(18)28)13-5-8-15-16(11-13)32-10-9-31-15/h3-8,11,17-19,24,26H,9-10H2,1-2H3
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
851441#43251

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.431 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.557; 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 · 848552