Molecule card · MolClass #49067

24836860

24836860: 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: 24836860Mitochondrial Fusion · compound_name
MolClass ID: 49067
InChIKey: VGUZGFGEFYFGFT-UHFFFAOYSA-N
Canonical SMILES: CC(C)N(Cc1ccccc1)C(NC2CCCCC2)=S
Standard InChI: InChI=1S/C17H26N2S/c1-14(2)19(13-15-9-5-3-6-10-15)17(20)18-16-11-7-4-8-12-16/h3,5-6,9-10,14,16H,4,7-8,11-13H2,1-2H3,(H,18,20)
Stored Murcko scaffold: [N]([CH]NC1CCCCC1)Cc2ccccc2

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.

Fc1ccccc1CN(C(=O)CC#N)C(=O)NC1CCCCC1#154627

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 47.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 290.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.109; 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 · 24836860