Molecule card · MolClass #43245

24782951

24782951: 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: 24782951Mitochondrial Fusion · compound_name
MolClass ID: 43245
InChIKey: HJQVPIROJJFSFY-UHFFFAOYSA-N
Canonical SMILES: CC(=O)N2CCc1cc(cc(c12)S(=O)(=O)CCC(=O)NC4=C(C)N(C)N(c3ccccc3)C4(=O))Br
Standard InChI: InChI=1S/C24H25BrN4O5S/c1-15-22(24(32)29(27(15)3)19-7-5-4-6-8-19)26-21(31)10-12-35(33,34)20-14-18(25)13-17-9-11-28(16(2)30)23(17)20/h4-8,13-14H,9-12H2,1-3H3,(H,26,31)
Stored Murcko scaffold: [N]1c2c(SCC[CH]NC3=CNN([CH]3)c4ccccc4)cccc2CC1

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 115.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.467; 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 · 24782951