Molecule card · MolClass #52373

860420

860420: 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: 860420Mitochondrial Fusion · compound_name
MolClass ID: 52373
InChIKey: SSDDKRSCPUFSBG-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3C(C#N)=C(N=C2CC(C)(C)CC(O)=C23)SC
Standard InChI: InChI=1S/C20H22N2O2S/c1-20(2)9-15-18(16(23)10-20)17(14(11-21)19(22-15)25-4)12-5-7-13(24-3)8-6-12/h5-8,17,23H,9-10H2,1-4H3
Stored Murcko scaffold: N=1C=CC(c2ccccc2)C3=CCCCC13

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.

7974925#29707
24836147#31040

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · 860420