Molecule card · MolClass #37822

24799689

24799689: 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: 24799689Mitochondrial Fusion · compound_name
MolClass ID: 37822
InChIKey: SNJBBJJHKPKQEZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)=CCN2CCN(Cc1cc(C(C)=O)sc1)CC2(CCO)
Standard InChI: InChI=1S/C18H28N2O2S/c1-14(2)4-6-20-8-7-19(12-17(20)5-9-21)11-16-10-18(15(3)22)23-13-16/h4,10,13,17,21H,5-9,11-12H2,1-3H3
Stored Murcko scaffold: s1ccc(c1)CN2CCNCC2

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.

24798158#37546
24780070#43852

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.494 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.197; 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 · 24799689