Molecule card · MolClass #49457

24801384

24801384: 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: 24801384Mitochondrial Fusion · compound_name
MolClass ID: 49457
InChIKey: VVIAOVQAUVXUMH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C2=NN(C(C)=O)C(O2)c3ccc(cc3)Br
Standard InChI: InChI=1S/C17H15BrN2O2/c1-11-3-5-13(6-4-11)16-19-20(12(2)21)17(22-16)14-7-9-15(18)10-8-14/h3-10,17H,1-2H3
Stored Murcko scaffold: N=1[N]C(OC1c2ccccc2)c3ccccc3

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.

24789407#49648
14741496#51467
14741767#51476
[O-][N+](=O)c1ccc(C)cc1C1OC(N(N=1)C(C)=O)c1cc(OC)c(OC)c(OC)c1#154176

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.217 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.386; 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 · 24801384