Molecule card · MolClass #44627

24779671

24779671: 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: 24779671Mitochondrial Fusion · compound_name
MolClass ID: 44627
InChIKey: KTVVGPYCNXTUSR-UHFFFAOYSA-N
Canonical SMILES: CCC(C(=O)O)Sc2nc(N)c(NC(=O)c1ccc(cc1)OC)c(O)n2
Standard InChI: InChI=1S/C16H18N4O5S/c1-3-10(15(23)24)26-16-19-12(17)11(14(22)20-16)18-13(21)8-4-6-9(25-2)7-5-8/h4-7,10H,3H2,1-2H3,(H,18,21)(H,23,24)(H3,17,19,20,22)
Stored Murcko scaffold: n1cncc(c1)N[CH]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.

24779504#43295
24779669#44921
24789534#47893

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.405 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.876; 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 · 24779671