Molecule card · MolClass #48391

24788393

24788393: 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: 24788393Mitochondrial Fusion · compound_name
MolClass ID: 48391
InChIKey: LWPIDONEXXMZLL-UHFFFAOYSA-N
Canonical SMILES: N#CCC(=O)NN1C(=O)c2ccccc2(NC1=S)
Standard InChI: InChI=1S/C11H8N4O2S/c12-6-5-9(16)14-15-10(17)7-3-1-2-4-8(7)13-11(15)18/h1-4H,5H2,(H,13,18)(H,14,16)
Stored Murcko scaffold: [N]1[CH]Nc2ccccc2[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.

849770#26216
14743544#31582
861009#43761

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 260.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.886; 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 · 24788393