Molecule card · MolClass #40265

22401400

22401400: 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: 22401400Mitochondrial Fusion · compound_name
MolClass ID: 40265
InChIKey: XGPBRZDOJDLKOT-YRCPKEQFSA-N
Canonical SMILES: CC=C(C)C(=O)OC3C(OC(C)=O)c2c(ccc1C=CC(=O)Oc12)OC3(C)(C)
Standard InChI: InChI=1S/C21H22O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19-/m1/s1
Stored Murcko scaffold: O1[CH]C=Cc2ccc3OCCCc3c12

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.

ZINC05384164#23601
85149146#32294
49646777#32732
85201710#33945
22405478#39139
CC1(C)Oc2ccc3ccc(=O)oc3c2CC1O#155970
CC=C(C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(C)=O#155971
CC(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)CC(C)C#155972
CC=C(C)C(=O)OC1Cc2c(OC1(C)C)ccc1C=CC(=O)Oc21#156447

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 386.396 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.453; 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 · 22401400