Molecule card · MolClass #49599

24791749

24791749: 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: 24791749Mitochondrial Fusion · compound_name
MolClass ID: 49599
InChIKey: LMBAUGFGWDFXIE-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(C)cc3(NC(=O)c2ccccc2(NS(=O)(=O)c1ccc(Cl)s1))
Standard InChI: InChI=1S/C19H17ClN2O4S2/c1-12-7-8-16(26-2)15(11-12)21-19(23)13-5-3-4-6-14(13)22-28(24,25)18-10-9-17(20)27-18/h3-11,22H,1-2H3,(H,21,23)
Stored Murcko scaffold: s1cccc1SNc2ccccc2[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.

22411513#49922
22410885#49968

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.935 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.776; 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 · 24791749