Molecule card · MolClass #38472

24787265

24787265: 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: 24787265Mitochondrial Fusion · compound_name
MolClass ID: 38472
InChIKey: ZTZXNQKZGSKMTM-XOPOGPEOSA-N
Canonical SMILES: COc1ccc(cc1)C2OCC3OC(O)C(NC(C)=O)C(O)C3(O2)
Standard InChI: InChI=1S/C16H21NO7/c1-8(18)17-12-13(19)14-11(23-15(12)20)7-22-16(24-14)9-3-5-10(21-2)6-4-9/h3-6,11-16,19-20H,7H2,1-2H3,(H,17,18)/t11-,12-,13-,14-,15+,16?/m1/s1
Stored Murcko scaffold: O1CCCC2OC(OCC12)c3ccccc3

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.

47200614#25907
14728151#30440

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 339.341 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.347; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24787265