Molecule card · MolClass #49228

24816284

24816284: 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: 24816284Mitochondrial Fusion · compound_name
MolClass ID: 49228
InChIKey: HZJFUUXNALQFED-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c3c(c1)nc(N(CCCN(C)C)C(=O)COc2ccc(cc2)Cl)s3
Standard InChI: InChI=1S/C22H26ClN3O2S/c1-15-12-16(2)21-19(13-15)24-22(29-21)26(11-5-10-25(3)4)20(27)14-28-18-8-6-17(23)7-9-18/h6-9,12-13H,5,10-11,14H2,1-4H3
Stored Murcko scaffold: [N]([CH]COc1ccccc1)c2nc3ccccc3s2

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.

24815619#49247
24815616#49263

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 73.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.981 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.222; 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 · 24816284