Molecule card · MolClass #47696

4250444

4250444: 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: 4250444Mitochondrial Fusion · compound_name
MolClass ID: 47696
InChIKey: HHZSFXWTLZAKOK-UHFFFAOYSA-N
Canonical SMILES: O=C(CN3C=Nc2c(nnn2(Cc1ccc(cc1)Cl))C3(=O))N5CCCc4ccccc45
Standard InChI: InChI=1S/C22H19ClN6O2/c23-17-9-7-15(8-10-17)12-29-21-20(25-26-29)22(31)27(14-24-21)13-19(30)28-11-3-5-16-4-1-2-6-18(16)28/h1-2,4,6-10,14H,3,5,11-13H2
Stored Murcko scaffold: n1nn(c2N=CN([CH]c12)C[CH]N3c4ccccc4CCC3)Cc5ccccc5

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.

4245183#47655
4245442#47710

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.879 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.72; 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 · 4250444