Molecule card · MolClass #49116

24823835

24823835: 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: 24823835Mitochondrial Fusion · compound_name
MolClass ID: 49116
InChIKey: LKWNQQVTFQKJHY-ANYBSYGZSA-N
Canonical SMILES: CCN5CCN(CCNC(=O)c1ccc(cc1)C=C4C(=O)N(Cc2ccccc2(F))c3ccccc3S4)CC5
Standard InChI: InChI=1S/C31H33FN4O2S/c1-2-34-17-19-35(20-18-34)16-15-33-30(37)24-13-11-23(12-14-24)21-29-31(38)36(22-25-7-3-4-8-26(25)32)27-9-5-6-10-28(27)39-29/h3-14,21H,2,15-20,22H2,1H3,(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.

24789993#49623
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: 544.685 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.73; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24823835