Molecule card · MolClass #42831

14746844

14746844: 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: 14746844Mitochondrial Fusion · compound_name
MolClass ID: 42831
InChIKey: CYPPVKGRCMDFDR-MFOYZWKCSA-N
Canonical SMILES: CCOC(=O)C=C2N(CC(=O)Nc1ccc(cc1)C(C)C)C(=O)CS2
Standard InChI: InChI=1S/C18H22N2O4S/c1-4-24-18(23)9-17-20(16(22)11-25-17)10-15(21)19-14-7-5-13(6-8-14)12(2)3/h5-9,12H,4,10-11H2,1-3H3,(H,19,21)/b17-9-
Stored Murcko scaffold: S1[CH]N([CH]C1)C[CH]Nc2ccccc2

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.

24827837#40490
16952690#43751

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 101.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 362.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.513; 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 · 14746844