Molecule card · MolClass #44843

24824327

24824327: 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: 24824327Mitochondrial Fusion · compound_name
MolClass ID: 44843
InChIKey: PXBNFBHGOQJDOL-CNNODRBYSA-N
Canonical SMILES: CC(CN3C(Cc1ccc(O)cc1)CN2C(C)CN=C23)NC(=O)CCC4CCCCC4
Standard InChI: InChI=1S/C25H38N4O2/c1-18(27-24(31)13-10-20-6-4-3-5-7-20)16-29-22(14-21-8-11-23(30)12-9-21)17-28-19(2)15-26-25(28)29/h8-9,11-12,18-20,22,30H,3-7,10,13-17H2,1-2H3,(H,27,31)/t18-,19-,22+/m0/s1
Stored Murcko scaffold: N1=C2N(CC1)CC(N2CCN[CH]CCC3CCCCC3)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.

24824311#46185
24824244#46358

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.213; 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 · 24824327