Molecule card · MolClass #46583

17407670

17407670: 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: 17407670Mitochondrial Fusion · compound_name
MolClass ID: 46583
InChIKey: HFKBYHDNFZKCMU-UHFFFAOYSA-N
Canonical SMILES: CCSC=2NC(O)(C(C(=O)c1cccs1)C(C=2(C#N))c3ccccc3Cl)C(F)(F)F
Standard InChI: InChI=1S/C20H16ClF3N2O2S2/c1-2-29-18-12(10-25)15(11-6-3-4-7-13(11)21)16(17(27)14-8-5-9-30-14)19(28,26-18)20(22,23)24/h3-9,15-16,26,28H,2H2,1H3
Stored Murcko scaffold: s1cccc1[CH]C2CNC=CC2c3ccccc3

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.

2066564#18470
17507690#31668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 472.934 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.251; 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 · 17407670