Molecule card · MolClass #49996

22409877

22409877: 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: 22409877Mitochondrial Fusion · compound_name
MolClass ID: 49996
InChIKey: IQYYJPULLHJWQJ-UHFFFAOYSA-N
Canonical SMILES: c2cc1cnccc1c(c2)NC(Nc3ccc(cc3)Cl)=S
Standard InChI: InChI=1S/C16H12ClN3S/c17-12-4-6-13(7-5-12)19-16(21)20-15-3-1-2-11-10-18-9-8-14(11)15/h1-10H,(H2,19,20,21)
Stored Murcko scaffold: n1ccc2c(c1)cccc2N[CH]Nc3ccccc3

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.

24826214#49104
24827987#49106
24825718#49126
24827446#49233
24828124#49241
22411523#49934
22406905#50112

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.893; 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 · 22409877