Molecule card · MolClass #41741

24838015

24838015: 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: 24838015Mitochondrial Fusion · compound_name
MolClass ID: 41741
InChIKey: WBYKQZJUGVLLRJ-UHFFFAOYSA-O
Canonical SMILES: Cc3ccc(cc3(NC(=O)C(C)[N+]12(CCN(CC1)CC2)))S(=O)(=O)N(C)C
Standard InChI: InChI=1S/C18H28N4O3S/c1-14-5-6-16(26(24,25)20(3)4)13-17(14)19-18(23)15(2)22-10-7-21(8-11-22)9-12-22/h5-6,13,15H,7-12H2,1-4H3/p+1
Stored Murcko scaffold: c1ccc(cc1)N[CH]C[N+]23CCN(CC2)CC3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.117; 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 · 24838015