Molecule card · MolClass #47001

24834284

24834284: 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: 24834284Mitochondrial Fusion · compound_name
MolClass ID: 47001
InChIKey: SZIPYDNCIMKNCL-UHFFFAOYSA-N
Canonical SMILES: CC4CCCN(CCC(=O)Nc1ccc(c(c1)S(=O)(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O))Cl)C4
Standard InChI: InChI=1S/C26H32ClN5O4S/c1-18-8-7-14-31(17-18)15-13-24(33)28-20-11-12-22(27)23(16-20)37(35,36)29-25-19(2)30(3)32(26(25)34)21-9-5-4-6-10-21/h4-6,9-12,16,18,29H,7-8,13-15,17H2,1-3H3,(H,28,33)
Stored Murcko scaffold: S(NC1=CNN([CH]1)c2ccccc2)c3cccc(c3)N[CH]CCN4CCCCC4

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: 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: 110.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.083 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.488; 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 · 24834284