Molecule card · MolClass #39689

24804883

24804883: 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: 24804883Mitochondrial Fusion · compound_name
MolClass ID: 39689
InChIKey: UKYLHSHAERUDPP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C4(C)(NC(c1cccs1)C3C(=O)N(c2ccc(cc2)OC)C(=O)C34)
Standard InChI: InChI=1S/C21H22N2O5S/c1-4-28-20(26)21(2)16-15(17(22-21)14-6-5-11-29-14)18(24)23(19(16)25)12-7-9-13(27-3)10-8-12/h5-11,15-17,22H,4H2,1-3H3
Stored Murcko scaffold: s1cccc1C2NCC3[CH]N([CH]C32)c4ccccc4

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.

ZINC20150669#23702
842773#29367
852325#39388

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.477 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.011; 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 · 24804883