Molecule card · MolClass #43295

24779504

24779504: 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: 24779504Mitochondrial Fusion · compound_name
MolClass ID: 43295
InChIKey: BBGOFMGKQNIJPM-UHFFFAOYSA-N
Canonical SMILES: CCCCC(C(=O)O)Sc2nc(N)c(NC(=O)c1ccc(cc1)OC)c(O)n2
Standard InChI: InChI=1S/C18H22N4O5S/c1-3-4-5-12(17(25)26)28-18-21-14(19)13(16(24)22-18)20-15(23)10-6-8-11(27-2)9-7-10/h6-9,12H,3-5H2,1-2H3,(H,20,23)(H,25,26)(H3,19,21,22,24)
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.

24779671#44627
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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 172.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.014; 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 · 24779504