Molecule card · MolClass #39139

22405478

22405478: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 22405478Mitochondrial Fusion · compound_name
MolClass ID: 39139
InChIKey: KJWFOHVSTFGWGZ-ODZVBOMLSA-N
Canonical SMILES: CC=C(C)C(=O)OC3C(O)c2c(ccc1C=CC(=O)Oc12)OC3(C)(C)
Standard InChI: InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17-/m0/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
22401400#40265
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.713; 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 · 22405478