Molecule card · MolClass #40714

24799547

24799547: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 24799547Mitochondrial Fusion · compound_name
MolClass ID: 40714
InChIKey: SHUFSDWBZTYARG-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c3cc(CN2CCN(Cc1ccccc1)C(CCO)C2)cs3
Standard InChI: InChI=1S/C20H26N2O2S/c1-16(24)20-11-18(15-25-20)12-21-8-9-22(19(14-21)7-10-23)13-17-5-3-2-4-6-17/h2-6,11,15,19,23H,7-10,12-14H2,1H3
Stored Murcko scaffold: s1ccc(c1)CN2CCN(Cc3ccccc3)CC2

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.

24782317#38385
24783972#40216
24799718#41672
24800749#43608
24800613#45056
24800121#45066

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: 358.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.706; 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 · 24799547