Molecule card · MolClass #49623

24789993

24789993: 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: 24789993Mitochondrial Fusion · compound_name
MolClass ID: 49623
InChIKey: CFZVDKIKDGHATA-JBASAIQMSA-N
Canonical SMILES: CCN5CCN(CCNC(=O)c1ccc(cc1)C=C4C(=O)N(Cc2cccc(C)c2)c3ccccc3S4)CC5
Standard InChI: InChI=1S/C32H36N4O2S/c1-3-34-17-19-35(20-18-34)16-15-33-31(37)27-13-11-25(12-14-27)22-30-32(38)36(23-26-8-6-7-24(2)21-26)28-9-4-5-10-29(28)39-30/h4-14,21-22H,3,15-20,23H2,1-2H3,(H,33,37)/b30-22+
Stored Murcko scaffold: S1C(=Cc2ccc(cc2)[CH]NCCN3CCNCC3)[CH]N(c4ccccc14)Cc5ccccc5

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.

24823835#49116
24788457#49628
24788456#49629

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.721 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.006; 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 · 24789993