Molecule card · MolClass #44409

24813725

24813725: 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: 24813725Mitochondrial Fusion · compound_name
MolClass ID: 44409
InChIKey: XZQRFKBUFMMWFB-UHFFFAOYSA-N
Canonical SMILES: CCC(=O)N2CCc1cc(cc(c12)S(=O)(=O)NC4=C(C)N(C)N(c3ccccc3)C4(=O))Br
Standard InChI: InChI=1S/C22H23BrN4O4S/c1-4-19(28)26-11-10-15-12-16(23)13-18(21(15)26)32(30,31)24-20-14(2)25(3)27(22(20)29)17-8-6-5-7-9-17/h5-9,12-13,24H,4,10-11H2,1-3H3
Stored Murcko scaffold: [N]1c2c(SNC3=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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.41 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 519.413 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.061; 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 · 24813725