Molecule card · MolClass #48107

17513911

17513911: 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: 17513911Mitochondrial Fusion · compound_name
MolClass ID: 48107
InChIKey: CSQPQYMEFQHEIF-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c1ccc(cc1)OC2=C(C)Oc3cc(ccc3(C2(=O)))OS(C)(=O)=O
Standard InChI: InChI=1S/C20H18O8S/c1-4-25-20(22)13-5-7-14(8-6-13)27-19-12(2)26-17-11-15(28-29(3,23)24)9-10-16(17)18(19)21/h5-11H,4H2,1-3H3
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]c3ccccc13

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.

1916218#12869
1345291#17974
5596-0073#24742
17506546#39402
14742470#40695
14742042#41703
17411548#41732
24792508#43684
862204#43864
7972912#44661
22416037#46808
4243313#47396
22404271#48744
BTB 14910#80362
JFD 02125#80487
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1#151104

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 418.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.755; 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 · 17513911