Molecule card · MolClass #40885

24800158

24800158: 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: 24800158Mitochondrial Fusion · compound_name
MolClass ID: 40885
InChIKey: UQALVXRZEYQBQR-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)CN2CCN(CC2(CCO))Cc3nc(cs3)C(C)C
Standard InChI: InChI=1S/C21H31N3O2S/c1-16(2)20-15-27-21(22-20)14-23-8-9-24(18(13-23)7-10-25)12-17-5-4-6-19(11-17)26-3/h4-6,11,15-16,18,25H,7-10,12-14H2,1-3H3
Stored Murcko scaffold: n1ccsc1CN2CCN(Cc3ccccc3)CC2

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.

24784318#39421
24799827#39980
24800645#40036

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.028; 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 · 24800158