Molecule card · MolClass #38965

7968106

7968106: 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: 7968106Mitochondrial Fusion · compound_name
MolClass ID: 38965
InChIKey: LIMYWNLUDQCDKK-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C3CC(c2cccs2)n4nc(N)nc4(N3)
Standard InChI: InChI=1S/C16H17N5OS/c1-22-11-6-4-10(5-7-11)12-9-13(14-3-2-8-23-14)21-16(18-12)19-15(17)20-21/h2-8,12-13H,9H2,1H3,(H3,17,18,19,20)
Stored Murcko scaffold: n1cnn2c1NC(c3ccccc3)CC2c4sccc4

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.

1178587#15699
7967441#27742
862037#38186
861331#38226

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.359; 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 · 7968106