Molecule card · MolClass #42185

4248602

4248602: 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: 4248602Mitochondrial Fusion · compound_name
MolClass ID: 42185
InChIKey: GJNSAJDHVCGBMI-UHFFFAOYSA-N
Canonical SMILES: COc1cc(OC)c2C(C)=C(C(=O)Oc2(c1))Cl
Standard InChI: InChI=1S/C12H11ClO4/c1-6-10-8(16-3)4-7(15-2)5-9(10)17-12(14)11(6)13/h4-5H,1-3H3
Stored Murcko scaffold: O1[CH]C=Cc2ccccc12

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 254.667 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.362; 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 · 4248602