Molecule card · MolClass #46609

24816038

24816038: 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: 24816038Mitochondrial Fusion · compound_name
MolClass ID: 46609
InChIKey: VTALHWPVTWTCLB-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc1ccccc1Cl)C(=O)NCC2OCCN2S(=O)(=O)c3cccs3
Standard InChI: InChI=1S/C17H18ClN3O5S2/c18-13-5-2-1-4-12(13)10-19-16(22)17(23)20-11-14-21(7-8-26-14)28(24,25)15-6-3-9-27-15/h1-6,9,14H,7-8,10-11H2,(H,19,22)(H,20,23)
Stored Murcko scaffold: O1CCN(Sc2sccc2)C1CN[CH][CH]NCc3ccccc3

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.

17515508#45037
17515504#46591
17515525#46711
17515519#48146

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 443.928 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.96; 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 · 24816038