Molecule card · MolClass #47356

14728695

14728695: 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: 14728695Mitochondrial Fusion · compound_name
MolClass ID: 47356
InChIKey: QDXHNMWBUFKVKV-WDUBJYCISA-N
Canonical SMILES: CC(CCN2CCCCc1nc(C)c(C)cc12)=NOCC(O)C3OC4OC(C)(C)OC4(C3(O))
Standard InChI: InChI=1S/C24H37N3O6/c1-14-12-18-17(25-16(14)3)8-6-7-10-27(18)11-9-15(2)26-30-13-19(28)21-20(29)22-23(31-21)33-24(4,5)32-22/h12,19-23,28-29H,6-11,13H2,1-5H3/b26-15+/t19-,20+,21-,22-,23-/m1/s1
Stored Murcko scaffold: N(OCCC1OC2OCOC2C1)=CCCN3c4cccnc4CCCC3

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 105.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.568 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.291; 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 · 14728695