Molecule card · MolClass #37099

24822982

24822982: 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: 24822982Mitochondrial Fusion · compound_name
MolClass ID: 37099
InChIKey: HZXMJDIKLORSDU-SDQBBNPISA-N
Canonical SMILES: COc3ccc(C=C2C(=O)N1N=C(C)C(=O)N=C1S2)c(c3)OC
Standard InChI: InChI=1S/C15H13N3O4S/c1-8-13(19)16-15-18(17-8)14(20)12(23-15)6-9-4-5-10(21-2)7-11(9)22-3/h4-7H,1-3H3/b12-6-
Stored Murcko scaffold: N=1[CH]C=NN2[CH]C(SC12)=Cc3ccccc3

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.

1981048#18476
4254995#28409

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.013; 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 · 24822982