Molecule card · MolClass #44377

844677

844677: 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: 844677Mitochondrial Fusion · compound_name
MolClass ID: 44377
InChIKey: WBBOPZVZERIPRE-UHFFFAOYSA-N
Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)C(=O)c2cccc(c2)C(F)(F)F
Standard InChI: InChI=1S/C16H20F3NO3S/c1-2-10-24(22,23)20-8-6-12(7-9-20)15(21)13-4-3-5-14(11-13)16(17,18)19/h3-5,11-12H,2,6-10H2,1H3
Stored Murcko scaffold: c1ccc(cc1)[CH]C2CCNCC2

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.

14723453#47741
Cl.COc1ccc(cc1)C(=O)C1CCNCC1#154865

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 62.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.193; 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 · 844677