Molecule card · MolClass #41661

24780253

24780253: 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: 24780253Mitochondrial Fusion · compound_name
MolClass ID: 41661
InChIKey: YHVBNQWHRWQUTK-UHFFFAOYSA-N
Canonical SMILES: CCc1cc3ccc(C)cc3(nc1SCC(=O)Nc2cnc(O)nc2(O))
Standard InChI: InChI=1S/C18H18N4O3S/c1-3-11-7-12-5-4-10(2)6-13(12)21-17(11)26-9-15(23)20-14-8-19-18(25)22-16(14)24/h4-8H,3,9H2,1-2H3,(H,20,23)(H2,19,22,24,25)
Stored Murcko scaffold: n1cncc(c1)N[CH]CSc2nc3ccccc3cc2

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.

17503855#33925
24784243#37448

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 133.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.336; 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 · 24780253