Molecule card · MolClass #35974

17411547

17411547: 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: 17411547Mitochondrial Fusion · compound_name
MolClass ID: 35974
InChIKey: MQISBZBPJSWDOS-UHFFFAOYSA-N
Canonical SMILES: Cc5ncc(C[n+]4csc(CCOC(=O)CC3C1CC2CC(C1)CC3(C2))c4(C))c(N)n5
Standard InChI: InChI=1S/C24H33N4O2S/c1-14-22(31-13-28(14)12-20-11-26-15(2)27-24(20)25)3-4-30-23(29)10-21-18-6-16-5-17(8-18)9-19(21)7-16/h11,13,16-19,21H,3-10,12H2,1-2H3,(H2,25,26,27)/q+1
Stored Murcko scaffold: n1cncc(c1)C[n+]2csc(c2)CCO[CH]CC3C4CC5CC(C4)CC3C5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.168; 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 · 17411547