Molecule card · MolClass #45766

14722644

14722644: 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: 14722644Mitochondrial Fusion · compound_name
MolClass ID: 45766
InChIKey: CSUOOXBTBJFALG-UHFFFAOYSA-N
Canonical SMILES: CCCCN1C(=O)CC(C1(=O))Sc2ccccc2(C(=O)O)
Standard InChI: InChI=1S/C15H17NO4S/c1-2-3-8-16-13(17)9-12(14(16)18)21-11-7-5-4-6-10(11)15(19)20/h4-7,12H,2-3,8-9H2,1H3,(H,19,20)
Stored Murcko scaffold: [N]1[CH]CC(Sc2ccccc2)[CH]1

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.

14722652#43624
14722675#46031

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.138; 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 · 14722644