Molecule card · MolClass #39936

858640

858640: 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: 858640Mitochondrial Fusion · compound_name
MolClass ID: 39936
InChIKey: XWCSVKAZIWCEGV-UHFFFAOYSA-N
Canonical SMILES: CN(C)c1nc(nc(n1)SC)Oc2ccc(O)nn2
Standard InChI: InChI=1S/C10H12N6O2S/c1-16(2)8-11-9(13-10(12-8)19-3)18-7-5-4-6(17)14-15-7/h4-5H,1-3H3,(H,14,17)
Stored Murcko scaffold: n1nc(Oc2ncncn2)ccc1

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.

1725386#17171
14722199#33842
4255405#41102
7972204#41197
24792574#44537
859747#44668
4258813#45597
14722194#47385
7968778#47568

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.308 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.844; 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 · 858640