Molecule card · MolClass #44876

861038

861038: 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: 861038Mitochondrial Fusion · compound_name
MolClass ID: 44876
InChIKey: OHEFTZDADRLJMA-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1c3nnc2c4ccccc4(c(C)nn23))S(=O)(=O)N5CCN(C)CC5
Standard InChI: InChI=1S/C22H24N6O2S/c1-15-8-9-17(31(29,30)27-12-10-26(3)11-13-27)14-20(15)22-24-23-21-19-7-5-4-6-18(19)16(2)25-28(21)22/h4-9,14H,10-13H2,1-3H3
Stored Murcko scaffold: n1nc2c3ccccc3cnn2c1-c4cccc(SN5CCNCC5)c4

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.

24840814#33256
7964880#48620

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 92.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.532 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.644; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 861038