Molecule card · MolClass #41780

11532859

11532859: 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: 11532859Mitochondrial Fusion · compound_name
MolClass ID: 41780
InChIKey: DFPMSGMNTNDNHN-ZPHOTFPESA-N
Canonical SMILES: CC5OC(OC4C(O)C(O)C(CO)OC4(Oc1cc(O)c2C(=O)CC(Oc2(c1))c3ccc(O)cc3))C(O)C(O)C5(O)
Standard InChI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
Stored Murcko scaffold: O(c1ccc2[CH]CC(Oc2c1)c3ccccc3)C4OCCCC4OC5OCCCC5

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 225.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 580.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.111; 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 · 11532859