Molecule card · MolClass #45818

4265628

4265628: 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: 4265628Mitochondrial Fusion · compound_name
MolClass ID: 45818
InChIKey: BJCOQPDQHMYFER-UHFFFAOYSA-N
Canonical SMILES: C=CCc1cccc2C=C(C(=O)NC(C)(C)C)C(=O)Oc12
Standard InChI: InChI=1S/C17H19NO3/c1-5-7-11-8-6-9-12-10-13(16(20)21-14(11)12)15(19)18-17(2,3)4/h5-6,8-10H,1,7H2,2-4H3,(H,18,19)
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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.338 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.908; 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 · 4265628