Molecule card · MolClass #50978

17411757

17411757: 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: 17411757Mitochondrial Fusion · compound_name
MolClass ID: 50978
InChIKey: PSPYSXQQDKBXKX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C3(CC3(C(=O)Nc2ccc(cc2(O))[N+](=O)[O-]))(c4ccc(C)cc4)
Standard InChI: InChI=1S/C24H22N2O4/c1-15-3-7-17(8-4-15)24(18-9-5-16(2)6-10-18)14-20(24)23(28)25-21-12-11-19(26(29)30)13-22(21)27/h3-13,20,27H,14H2,1-2H3,(H,25,28)
Stored Murcko scaffold: c1ccc(cc1)N[CH]C2CC2(c3ccccc3)c4ccccc4

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.

1918040#13107
17508879#50562

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.443 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.558; 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 · 17411757