Molecule card · MolClass #47870

22413956

22413956: 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: 22413956Mitochondrial Fusion · compound_name
MolClass ID: 47870
InChIKey: XBIAVGZDFMACCR-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C(=C(O)C1)Sc2ccccc2[N+](=O)[O-])
Standard InChI: InChI=1S/C14H15NO4S/c1-14(2)7-10(16)13(11(17)8-14)20-12-6-4-3-5-9(12)15(18)19/h3-6,16H,7-8H2,1-2H3
Stored Murcko scaffold: S(c1ccccc1)C=2[CH]CCCC2

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.

47196033#33521
24787992#36265
22400836#39166
24815866#48244

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 293.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.337; 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 · 22413956