Molecule card · MolClass #49548

24792821

24792821: 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: 24792821Mitochondrial Fusion · compound_name
MolClass ID: 49548
InChIKey: AUQSTOXOSHRUFZ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C=3CC(c2ccccc2(OC))N(N=3)C(=O)c4cccs4
Standard InChI: InChI=1S/C23H22N2O4S/c1-27-19-8-5-4-7-16(19)18-14-17(15-10-11-20(28-2)21(13-15)29-3)24-25(18)23(26)22-9-6-12-30-22/h4-13,18H,14H2,1-3H3
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1[CH]c4sccc4

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.

24784709#49719
17415475#50869
17412331#50997

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.041; 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 · 24792821