Molecule card · MolClass #46367

17514558

17514558: 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: 17514558Mitochondrial Fusion · compound_name
MolClass ID: 46367
InChIKey: AKBMKWBXBXHZEA-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c(c(C)c1)S(=O)(=O)N3CCCOC3(CNC(=O)C(=O)NCc2ccncc2)
Standard InChI: InChI=1S/C22H28N4O5S/c1-15-11-16(2)20(17(3)12-15)32(29,30)26-9-4-10-31-19(26)14-25-22(28)21(27)24-13-18-5-7-23-8-6-18/h5-8,11-12,19H,4,9-10,13-14H2,1-3H3,(H,24,27)(H,25,28)
Stored Murcko scaffold: n1ccc(cc1)CN[CH][CH]NCC2OCCCN2Sc3ccccc3

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.

17514420#43150
17514444#44250

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.271; 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 · 17514558