Molecule card · MolClass #37018

24830759

24830759: 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: 24830759Mitochondrial Fusion · compound_name
MolClass ID: 37018
InChIKey: IOCYOFONXPNKGX-UHFFFAOYSA-N
Canonical SMILES: CC(OC(=O)C1CSC2(CCC(=O)N12)(c3ccc(F)cc3))C(=O)NC(N)=O
Standard InChI: InChI=1S/C17H18FN3O5S/c1-9(14(23)20-16(19)25)26-15(24)12-8-27-17(7-6-13(22)21(12)17)10-2-4-11(18)5-3-10/h2-5,9,12H,6-8H2,1H3,(H3,19,20,23,25)
Stored Murcko scaffold: S1CCN2[CH]CCC12c3ccccc3

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.

24825640#28643
24830665#35760
24834414#35953
24830844#39198

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.97; 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 · 24830759