Molecule card · MolClass #48898

17515317

17515317: 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: 17515317Mitochondrial Fusion · compound_name
MolClass ID: 48898
InChIKey: PBZGELPWAJAECO-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ncn1)SC(NC(=O)c2ccc(F)cc2)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C14H11Cl3FN3OS/c1-8-6-11(20-7-19-8)23-13(14(15,16)17)21-12(22)9-2-4-10(18)5-3-9/h2-7,13H,1H3,(H,21,22)
Stored Murcko scaffold: n1cnc(SCN[CH]c2ccccc2)cc1

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.

4247563#27942
17515086#30193
17507099#43010

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.68 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.703; 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 · 17515317