Molecule card · MolClass #39357

17413073

17413073: 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: 17413073Mitochondrial Fusion · compound_name
MolClass ID: 39357
InChIKey: ZTLZGWDERZVHNS-UHFFFAOYSA-N
Canonical SMILES: COc4cc5C=C(Oc1ccc2C=CC(=O)Oc2(c1))C(=O)Oc5(cc4(OC3OC(COC(=O)CC(C)(O)CC(=O)O)C(O)C(O)C3(O)))
Standard InChI: InChI=1S/C31H30O16/c1-31(40,11-23(32)33)12-25(35)42-13-22-26(36)27(37)28(38)30(47-22)46-20-10-18-15(7-19(20)41-2)8-21(29(39)45-18)43-16-5-3-14-4-6-24(34)44-17(14)9-16/h3-10,22,26-28,30,36-38,40H,11-13H2,1-2H3,(H,32,33)
Stored Murcko scaffold: O1[CH]C=Cc2ccc(OC=3[CH]Oc4cc(OC5OCCCC5)ccc4C3)cc12

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 234.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 658.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.693; 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 · 17413073