Molecule card · MolClass #42507

22412144

22412144: 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: 22412144Mitochondrial Fusion · compound_name
MolClass ID: 42507
InChIKey: WQXIMVYXEFLLAN-UHFFFAOYSA-N
Canonical SMILES: CC(=O)c2c(O)ccc1C(=CC(=O)Oc12)c3ccccc3
Standard InChI: InChI=1S/C17H12O4/c1-10(18)16-14(19)8-7-12-13(9-15(20)21-17(12)16)11-5-3-2-4-6-11/h2-9,19H,1H3
Stored Murcko scaffold: O1[CH]C=C(c2ccccc2)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.

3330-4053#24665
24801180#41416
17412265#43206
7977864#43261
4265458#45211
17513432#46462
COc1c(O)cc2c(-c3ccccc3)cc(=O)oc2c1OC#155649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.532; 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 · 22412144