Molecule card · MolClass #39824

7964704

7964704: 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: 7964704Mitochondrial Fusion · compound_name
MolClass ID: 39824
InChIKey: YNBOUNHVJFIIOE-UHFFFAOYSA-N
Canonical SMILES: CCCC4(NC(c1cccc(OC)c1(O))C3C(=O)N(c2ccccc2)C(=O)C34)(C(=O)O)
Standard InChI: InChI=1S/C23H24N2O6/c1-3-12-23(22(29)30)17-16(18(24-23)14-10-7-11-15(31-2)19(14)26)20(27)25(21(17)28)13-8-5-4-6-9-13/h4-11,16-18,24,26H,3,12H2,1-2H3,(H,29,30)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[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.

C202-0179#24807
8013-0283#24952
49643157#32907
853338#40565
24780560#40741
14726603#43569
7965886#44317
24789363#44639
850812#44780
846216#46147
847374#48439

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.458; 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 · 7964704