Molecule card · MolClass #41937

851846

851846: 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: 851846Mitochondrial Fusion · compound_name
MolClass ID: 41937
InChIKey: WCABQFWWLJVNMK-UHFFFAOYSA-N
Canonical SMILES: CNC(=O)C5C1C=CC4(O1)(C5(C(=O)N(C2CC2)C4(C(=O)NCc3ccc(cc3)OC)))
Standard InChI: InChI=1S/C22H25N3O5/c1-23-19(26)16-15-9-10-22(30-15)17(16)21(28)25(13-5-6-13)18(22)20(27)24-11-12-3-7-14(29-2)8-4-12/h3-4,7-10,13,15-18H,5-6,11H2,1-2H3,(H,23,26)(H,24,27)
Stored Murcko scaffold: O1C2C=CC13C([CH]NCc4ccccc4)N([CH]C3C2)C5CC5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.132; 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 · 851846