Molecule card · MolClass #36546

24837947

24837947: 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: 24837947Mitochondrial Fusion · compound_name
MolClass ID: 36546
InChIKey: BYAJECCDTUNEHW-UHFFFAOYSA-N
Canonical SMILES: O=S2(=O)(N=C1CCCCCN1C(N2)c3ccc(cc3)Br)
Standard InChI: InChI=1S/C13H16BrN3O2S/c14-11-7-5-10(6-8-11)13-16-20(18,19)15-12-4-2-1-3-9-17(12)13/h5-8,13,16H,1-4,9H2
Stored Murcko scaffold: N=1SNC(c2ccccc2)N3C1CCCCC3

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.

3715963#28019
24837712#36480
24837948#36492

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.255 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.183; 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 · 24837947