Molecule card · MolClass #48962

14745974

14745974: 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: 14745974Mitochondrial Fusion · compound_name
MolClass ID: 48962
InChIKey: PUDYQKWZPJEYPD-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(NC(N(C)C1(CCCCC1(=O))c2ccccc2Cl)=S)
Standard InChI: InChI=1S/C21H23ClN2OS/c1-15-9-3-6-12-18(15)23-20(26)24(2)21(14-8-7-13-19(21)25)16-10-4-5-11-17(16)22/h3-6,9-12H,7-8,13-14H2,1-2H3,(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.

14745824#48988
14745840#48997

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: 386.94 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.109; 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 · 14745974