Molecule card · MolClass #35760

24830665

24830665: 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: 24830665Mitochondrial Fusion · compound_name
MolClass ID: 35760
InChIKey: CLVBMCZOPIGILB-UHFFFAOYSA-N
Canonical SMILES: N#CCOC(=O)C1CSC2(CCC(=O)N12)(c3ccc(cc3)Br)
Standard InChI: InChI=1S/C15H13BrN2O3S/c16-11-3-1-10(2-4-11)15-6-5-13(19)18(15)12(9-22-15)14(20)21-8-7-17/h1-4,12H,5-6,8-9H2
Stored Murcko scaffold: S1CCN2[CH]CCC12c3ccccc3

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.

24825640#28643
24834414#35953
24830759#37018
24830844#39198

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.83; 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 · 24830665