Molecule card · MolClass #38496

14728617

14728617: 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: 14728617Mitochondrial Fusion · compound_name
MolClass ID: 38496
InChIKey: BPWPDBQKMAKHJI-XAWLFGKHSA-N
Canonical SMILES: CCCNC(=O)OCC2OC(CCON=CC(OC)C(C)C=CCC(=O)OC)C=CC2(Oc1ccc(cc1)OC)
Standard InChI: InChI=1S/C29H42N2O9/c1-6-17-30-29(33)37-20-27-25(39-23-12-10-22(34-3)11-13-23)15-14-24(40-27)16-18-38-31-19-26(35-4)21(2)8-7-9-28(32)36-5/h7-8,10-15,19,21,24-27H,6,9,16-18,20H2,1-5H3,(H,30,33)/b8-7+,31-19+/t21-,24+,25+,26-,27-/m1/s1
Stored Murcko scaffold: O(c1ccccc1)C2C=CCOC2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 562.653 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.553; 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 · 14728617