Molecule card · MolClass #43165

851700

851700: 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: 851700Mitochondrial Fusion · compound_name
MolClass ID: 43165
InChIKey: AFZHBOCOJJHNFN-RGNITQOASA-N
Canonical SMILES: CCN3c4ccccc4(C=CC3(=C2OC(=C1C(=O)N(CC)C(=S)S1)N(CC)C2(=O)))
Standard InChI: InChI=1S/C21H21N3O3S2/c1-4-22-14-10-8-7-9-13(14)11-12-15(22)16-18(25)23(5-2)20(27-16)17-19(26)24(6-3)21(28)29-17/h7-12H,4-6H2,1-3H3/b16-15+,20-17+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=C2[N][CH]C(O2)=C3C=Cc4ccccc4N3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.543 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.636; 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 · 851700