Molecule card · MolClass #49946

22413132

22413132: 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: 22413132Mitochondrial Fusion · compound_name
MolClass ID: 49946
InChIKey: KITJLERJQDBUHH-UHFFFAOYSA-N
Canonical SMILES: CCCc1cc(cs1)c2nnc(n2(CC(C)C))S
Standard InChI: InChI=1S/C13H19N3S2/c1-4-5-11-6-10(8-18-11)12-14-15-13(17)16(12)7-9(2)3/h6,8-9H,4-5,7H2,1-3H3,(H,15,17)
Stored Murcko scaffold: n1nc([nH]c1)-c2cscc2

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.

22411921#34845
24797609#49497
24783263#49764
22413130#49937
22412280#49938
22412217#49947

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.8; 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 · 22413132