Molecule card · MolClass #40297

24831937

24831937: 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: 24831937Mitochondrial Fusion · compound_name
MolClass ID: 40297
InChIKey: KHPOPGKKNFRUAH-UHFFFAOYSA-N
Canonical SMILES: CC1C(C#N)=C(N=C2CC(C)(C)CC(O)=C12)SCC(N)=O
Standard InChI: InChI=1S/C15H19N3O2S/c1-8-9(6-16)14(21-7-12(17)20)18-10-4-15(2,3)5-11(19)13(8)10/h8,19H,4-5,7H2,1-3H3,(H2,17,20)
Stored Murcko scaffold: N=1C=CCC2=CCCCC12

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.

856641#26051
24809375#26953
856568#36624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 124.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.532; 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 · 24831937