Molecule card · MolClass #43608

24800749

24800749: 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: 24800749Mitochondrial Fusion · compound_name
MolClass ID: 43608
InChIKey: REVPWUKCNACARS-UHFFFAOYSA-N
Canonical SMILES: CC(C)(O)C#Cc1ccc(cc1)CN3CCN(Cc2ccsc2)C(CCO)C3
Standard InChI: InChI=1S/C23H30N2O2S/c1-23(2,27)10-7-19-3-5-20(6-4-19)15-24-11-12-25(22(17-24)8-13-26)16-21-9-14-28-18-21/h3-6,9,14,18,22,26-27H,8,11-13,15-17H2,1-2H3
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
24799547#40714
24799718#41672
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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.689; 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 · 24800749