Molecule card · MolClass #35885

14728625

14728625: 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: 14728625Mitochondrial Fusion · compound_name
MolClass ID: 35885
InChIKey: NRBQGFPSNHDEQR-GPFKKMPSSA-N
Canonical SMILES: CC(=O)OCC3OC(CC=NOC(C)c1cn(nn1)C(CO)Cc2ccccc2)C=CC3(OC(C)=O)
Standard InChI: InChI=1S/C25H32N4O7/c1-17(23-14-29(28-27-23)21(15-30)13-20-7-5-4-6-8-20)36-26-12-11-22-9-10-24(34-19(3)32)25(35-22)16-33-18(2)31/h4-10,12,14,17,21-22,24-25,30H,11,13,15-16H2,1-3H3/b26-12+/t17-,21-,22-,24-,25+/m0/s1
Stored Murcko scaffold: n1nn(cc1CON=CCC2OCCC=C2)CCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.545 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.89; 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 · 14728625