Molecule card · MolClass #36770

4251651

4251651: 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: 4251651Mitochondrial Fusion · compound_name
MolClass ID: 36770
InChIKey: ZVAJFORRABLTFP-UHFFFAOYSA-N
Canonical SMILES: CC23(C1C=CC(C1)C3(C(=O)N(CCC(=O)O)C2(=O)))
Standard InChI: InChI=1S/C13H15NO4/c1-13-8-3-2-7(6-8)10(13)11(17)14(12(13)18)5-4-9(15)16/h2-3,7-8,10H,4-6H2,1H3,(H,15,16)
Stored Murcko scaffold: [N]1[CH]C2C3C=CC(C3)C2[CH]1

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.

24785522#28182
14732885#41045
858087#41698
4242645#42474

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 249.263 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.12; 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 · 4251651