Molecule card · MolClass #44707

865312

865312: 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: 865312Mitochondrial Fusion · compound_name
MolClass ID: 44707
InChIKey: JNVVLYWDBULAQT-VXPUYCOJSA-N
Canonical SMILES: COc3ccc(CCN2C1CS(=O)(=O)CC1SC2(=NC(=O)CCC(=O)O))cc3(OC)
Standard InChI: InChI=1S/C19H24N2O7S2/c1-27-14-4-3-12(9-15(14)28-2)7-8-21-13-10-30(25,26)11-16(13)29-19(21)20-17(22)5-6-18(23)24/h3-4,9,13,16H,5-8,10-11H2,1-2H3,(H,23,24)/b20-19-
Stored Murcko scaffold: S1[CH]N(CCc2ccccc2)C3CSCC13

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.

865835#42872
14742863#43281

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 156.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.465; 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 · 865312