Molecule card · MolClass #40178

864084

864084: 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: 864084Mitochondrial Fusion · compound_name
MolClass ID: 40178
InChIKey: LJFHLPSWVZIZSH-JTQLQIEISA-N
Canonical SMILES: CC(C)Sc1nnc(o1)C2CCCN2(C(=O)OC(C)(C)C)
Standard InChI: InChI=1S/C14H23N3O3S/c1-9(2)21-12-16-15-11(19-12)10-7-6-8-17(10)13(18)20-14(3,4)5/h9-10H,6-8H2,1-5H3/t10-/m0/s1
Stored Murcko scaffold: n1nc(oc1)C2[N]CCC2

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.

24785077#39847
864042#43292
863886#47405

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.976; 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 · 864084