Molecule card · MolClass #49301

24813984

24813984: 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: 24813984Mitochondrial Fusion · compound_name
MolClass ID: 49301
InChIKey: WJQLAUVNAMWXSJ-XLNRJJMWSA-N
Canonical SMILES: Cc1cc(C)c(cc1(C))S(=O)(=O)N=C2C=C(C(=O)c3ccccc23)SCC(=O)O
Standard InChI: InChI=1S/C21H19NO5S2/c1-12-8-14(3)19(9-13(12)2)29(26,27)22-17-10-18(28-11-20(23)24)21(25)16-7-5-4-6-15(16)17/h4-10H,11H2,1-3H3,(H,23,24)/b22-17-
Stored Murcko scaffold: N(Sc1ccccc1)=C2C=C[CH]c3ccccc23

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.

1942181#17775
24814501#49302

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.775; 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 · 24813984