Molecule card · MolClass #44175

24807637

24807637: 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: 24807637Mitochondrial Fusion · compound_name
MolClass ID: 44175
InChIKey: MLUMFCVPBMHUEY-UHFFFAOYSA-N
Canonical SMILES: COc1cc(c(cc1n2nnnc2SC)OC)Cl
Standard InChI: InChI=1S/C10H11ClN4O2S/c1-16-8-5-7(9(17-2)4-6(8)11)15-10(18-3)12-13-14-15/h4-5H,1-3H3
Stored Murcko scaffold: n1ncn(n1)-c2ccccc2

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.

1950704#15127
3122917#15159
1929704#15173
4091#22450
4259605#27184
4258508#29470
24812806#31757
22416689#34786
842798#35508
24788090#45952
24828563#46515
24830186#46843
14746747#51345
4265676#52028
CSc1nnnn1c1c(C)cccc1C#154710

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 87.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.739 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.98; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24807637