Molecule card · MolClass #46932

14721084

14721084: 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: 14721084Mitochondrial Fusion · compound_name
MolClass ID: 46932
InChIKey: XVLWFCCWCKEZIM-UHFFFAOYSA-N
Canonical SMILES: COc1cc(cc(OC)c1(OC))C3CC(=O)n2c4ccccc4(nc2S3)
Standard InChI: InChI=1S/C19H18N2O4S/c1-23-14-8-11(9-15(24-2)18(14)25-3)16-10-17(22)21-13-7-5-4-6-12(13)20-19(21)26-16/h4-9,16H,10H2,1-3H3
Stored Murcko scaffold: n1c2ccccc2n3[CH]CC(Sc13)c4ccccc4

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.

24809746#41031
14726315#44566

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.461; 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 · 14721084