Molecule card · MolClass #44392

24813989

24813989: 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: 24813989Mitochondrial Fusion · compound_name
MolClass ID: 44392
InChIKey: UPJQGDIHUVZKCV-CAOOACKPSA-N
Canonical SMILES: CC(C)CC(N=CC1=C(O)Oc2ccccc2(C1(=O)))C(=O)O
Standard InChI: InChI=1S/C16H17NO5/c1-9(2)7-12(15(19)20)17-8-11-14(18)10-5-3-4-6-13(10)22-16(11)21/h3-6,8-9,12,21H,7H2,1-2H3,(H,19,20)/b17-8+
Stored Murcko scaffold: O1C=C[CH]c2ccccc12

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.19 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 303.31 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.526; 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 · 24813989