Molecule card · MolClass #51979

7974962

7974962: 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: 7974962Mitochondrial Fusion · compound_name
MolClass ID: 51979
InChIKey: HFXBMMGDSDQFGE-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCNC(=O)CN2N=C(Cc1ccccc1)c3ccccc3(C2(=O))
Standard InChI: InChI=1S/C23H28N4O2/c1-3-26(4-2)15-14-24-22(28)17-27-23(29)20-13-9-8-12-19(20)21(25-27)16-18-10-6-5-7-11-18/h5-13H,3-4,14-17H2,1-2H3,(H,24,28)
Stored Murcko scaffold: n1nc(c2ccccc2c1)Cc3ccccc3

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.

1715440#13618
49646720#27773
4246498#43820
14730586#44631
14727936#45926

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.447; 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 · 7974962