Molecule card · MolClass #39520

862566

862566: 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: 862566Mitochondrial Fusion · compound_name
MolClass ID: 39520
InChIKey: PKSJCVCCSZSDHK-UHFFFAOYSA-N
Canonical SMILES: CCC(O)CNc1nc(nc3c1c2CCN(C)Cc2s3)SC
Standard InChI: InChI=1S/C15H22N4OS2/c1-4-9(20)7-16-13-12-10-5-6-19(2)8-11(10)22-14(12)18-15(17-13)21-3/h9,20H,4-8H2,1-3H3,(H,16,17,18)
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CCNC3

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.

1946286#14794
49680809#26636
49647496#27239
862887#45671

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.28; 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 · 862566