Molecule card · MolClass #49629

24788456

24788456: 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: 24788456Mitochondrial Fusion · compound_name
MolClass ID: 49629
InChIKey: SDTMUAXNMBDCMA-XHLNEMQHSA-N
Canonical SMILES: CCN5CCN(CCNC(=O)c1ccc(cc1)C=C4C(=O)N(Cc2cccc(c2)Cl)c3ccccc3S4)CC5
Standard InChI: InChI=1S/C31H33ClN4O2S/c1-2-34-16-18-35(19-17-34)15-14-33-30(37)25-12-10-23(11-13-25)21-29-31(38)36(22-24-6-5-7-26(32)20-24)27-8-3-4-9-28(27)39-29/h3-13,20-21H,2,14-19,22H2,1H3,(H,33,37)/b29-21+
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
24789993#49623
24788457#49628

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: 561.14 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.191; 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 · 24788456