Molecule card · MolClass #37608

17416353

17416353: 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: 17416353Mitochondrial Fusion · compound_name
MolClass ID: 37608
InChIKey: RXCBAJHUARUXLY-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(OCC)c(c1)C=4C(=O)N(OCc2ccc(cc2)Cl)c3ccccc3[N+]=4([O-])
Standard InChI: InChI=1S/C25H23ClN2O5/c1-3-31-19-13-14-23(32-4-2)20(15-19)24-25(29)28(22-8-6-5-7-21(22)27(24)30)33-16-17-9-11-18(26)12-10-17/h5-15H,3-4,16H2,1-2H3
Stored Murcko scaffold: O(N1[CH]C(=[NH+]c2ccccc21)c3ccccc3)Cc4ccccc4

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.

17416080#37124
17433501#37739
17416079#38873

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.045; 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 · 17416353