Molecule card · MolClass #40999

24809192

24809192: 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: 24809192Mitochondrial Fusion · compound_name
MolClass ID: 40999
InChIKey: OOIIRWXAUWFTRR-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)NC(=O)CS(=O)CC(=O)NCC3OCCc2ccccc23
Standard InChI: InChI=1S/C21H24N2O5S/c1-27-17-8-6-16(7-9-17)23-21(25)14-29(26)13-20(24)22-12-19-18-5-3-2-4-15(18)10-11-28-19/h2-9,19H,10-14H2,1H3,(H,22,24)(H,23,25)
Stored Murcko scaffold: O1CCc2ccccc2C1CN[CH]CSC[CH]Nc3ccccc3

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.

24808865#39666
846377#40283
843733#40990

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.475; 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 · 24809192