Molecule card · MolClass #38568

4240645

4240645: 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: 4240645Mitochondrial Fusion · compound_name
MolClass ID: 38568
InChIKey: JQPWBOSVYPFINP-UHFFFAOYSA-N
Canonical SMILES: CCSC3(N=C(N)C2(C#N)(C(c1ccc(OC)c(OC)c1(OC))C23(C#N)))SCC
Standard InChI: InChI=1S/C20H24N4O3S2/c1-6-28-20(29-7-2)19(11-22)16(18(19,10-21)17(23)24-20)12-8-9-13(25-3)15(27-5)14(12)26-4/h8-9,16H,6-7H2,1-5H3,(H2,23,24)
Stored Murcko scaffold: N1=CC2C(c3ccccc3)C2C1

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.

3244756#9984
3239989#10043
14737692#30378
14737691#38929
4251732#39378

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.063; 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 · 4240645