Structure of molecule 50127

Molecule card · MolClass #50127

22405910

22405910: 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
22405910Mitochondrial Fusion · compound_name
MolClass ID
50127
InChIKey
JQVDKZGPMNGDQC-PGMHBOJBSA-N
Canonical SMILES
CC(C)N5C(=O)C(=CC3=Nc1ccccc1C(=O)N3(c2ccccc2))c4ccccc45
Standard InChI
InChI=1S/C26H21N3O2/c1-17(2)28-23-15-9-7-12-19(23)21(26(28)31)16-24-27-22-14-8-6-13-20(22)25(30)29(24)18-10-4-3-5-11-18/h3-17H,1-2H3/b21-16-
Stored Murcko scaffold
[N]1[CH]C(=CC2=Nc3ccccc3[CH]N2c4ccccc4)c5ccccc15

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
52.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
407.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.522
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 · 22405910