Molecule card · MolClass #48997

14745840

14745840: 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: 14745840Mitochondrial Fusion · compound_name
MolClass ID: 48997
InChIKey: USHPDYNDKXETOS-UHFFFAOYSA-N
Canonical SMILES: CN(C(Nc1ccc(F)cc1)=S)C2(CCCCC2(=O))c3ccccc3Cl
Standard InChI: InChI=1S/C20H20ClFN2OS/c1-24(19(26)23-15-11-9-14(22)10-12-15)20(13-5-4-8-18(20)25)16-6-2-3-7-17(16)21/h2-3,6-7,9-12H,4-5,8,13H2,1H3,(H,23,26)
Stored Murcko scaffold: [N]([CH]Nc1ccccc1)C2([CH]CCCC2)c3ccccc3

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.

14745974#48962
14745824#48988

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.904 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.044; 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 · 14745840