Molecule card · MolClass #46252

858269

858269: 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: 858269Mitochondrial Fusion · compound_name
MolClass ID: 46252
InChIKey: NPWSWQCSIQQZGY-SAPNQHFASA-N
Canonical SMILES: CCOc1ccccc1N4C(=O)NC(=O)C(=CNC3=C(C)N(C)N(c2ccccc2)C3(=O))C4(=O)
Standard InChI: InChI=1S/C24H23N5O5/c1-4-34-19-13-9-8-12-18(19)28-22(31)17(21(30)26-24(28)33)14-25-20-15(2)27(3)29(23(20)32)16-10-6-5-7-11-16/h5-14,25H,4H2,1-3H3,(H,26,30,33)/b17-14+
Stored Murcko scaffold: c1ccc(cc1)N2[CH]N[CH]C(=CNC3=CNN([CH]3)c4ccccc4)[CH]2

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.

14732148#47275
14732149#47585

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 111.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.375; 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 · 858269