Molecule card · MolClass #52338

862367

862367: 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: 862367Mitochondrial Fusion · compound_name
MolClass ID: 52338
InChIKey: JLKVLMZGGJSAFO-PJNGNRRGSA-N
Canonical SMILES: CCc1ccccc1N3CC24(C=CC(O2)C(C(=O)OCC(C)C)C4(C3(=O)))
Standard InChI: InChI=1S/C21H25NO4/c1-4-14-7-5-6-8-15(14)22-12-21-10-9-16(26-21)17(18(21)19(22)23)20(24)25-11-13(2)3/h5-10,13,16-18H,4,11-12H2,1-3H3/t16-,17?,18+,21-/m1/s1
Stored Murcko scaffold: O1C2C=CC13CN([CH]C3C2)c4ccccc4

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.

865176#41687
7965082#41777

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.29; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 862367