Molecule card · MolClass #43804

14730533

14730533: 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: 14730533Mitochondrial Fusion · compound_name
MolClass ID: 43804
InChIKey: QAIMCVIRFSQIHB-UHFFFAOYSA-N
Canonical SMILES: CC(C)CNc3ncnc4c2c1CC(C)(C)OCc1c(nc2sc34)N5CCOCC5
Standard InChI: InChI=1S/C22H29N5O2S/c1-13(2)10-23-19-18-17(24-12-25-19)16-14-9-22(3,4)29-11-15(14)20(26-21(16)30-18)27-5-7-28-8-6-27/h12-13H,5-11H2,1-4H3,(H,23,24,25)
Stored Murcko scaffold: n1cnc2c(sc3nc(c4c(c32)CCOC4)N5CCOCC5)c1

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.

1980607#14818
CN1C=Nc2c(sc3nc(N4CCOCC4)c4COC(C)(C)Cc4c32)C1=O#151512

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.565 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.308; 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 · 14730533