Molecule card · MolClass #43218

17514836

17514836: 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: 17514836Mitochondrial Fusion · compound_name
MolClass ID: 43218
InChIKey: CHADEQDQBURGHL-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Oc1ccc5c(c1)Oc2cc(ccc2C45(OC(=O)c3ccccc34))OC(C)=O
Standard InChI: InChI=1S/C24H16O7/c1-13(25)28-15-7-9-19-21(11-15)30-22-12-16(29-14(2)26)8-10-20(22)24(19)18-6-4-3-5-17(18)23(27)31-24/h3-12H,1-2H3
Stored Murcko scaffold: O1[CH]c2ccccc2C13c4ccccc4Oc5ccccc53

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.

Merbromin#1332
16423-68-0#3078
518-47-8#3583
83511#11204
103760246#25144
O.O.O.[Na+].[Na+].[O-]c1cc2Oc3c([Hg]O)c([O-])c(Br)cc3C3(OC(=O)c4ccccc43)c2cc1Br#155021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 416.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.217; 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 · 17514836