Molecule card · MolClass #43296

17401650

17401650: 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: 17401650Mitochondrial Fusion · compound_name
MolClass ID: 43296
InChIKey: SIORLYYNLXLQTL-UHFFFAOYSA-N
Canonical SMILES: O=C2CC(c1ccc(cc1)Cl)n3nc(nc3(N2))NS(=O)(=O)c4ccc(F)cc4
Standard InChI: InChI=1S/C17H13ClFN5O3S/c18-11-3-1-10(2-4-11)14-9-15(25)20-17-21-16(22-24(14)17)23-28(26,27)13-7-5-12(19)6-8-13/h1-8,14H,9H2,(H2,20,21,22,23,25)
Stored Murcko scaffold: n1c(nn2c1N[CH]CC2c3ccccc3)NSc4ccccc4

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.

17401637#43350
859370#44006

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.835 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.942; 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 · 17401650