Structure of molecule 38062

Molecule card · MolClass #38062

24826776

24826776: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24826776Mitochondrial Fusion · compound_name
MolClass ID
38062
InChIKey
MUHACUBZFCDWKV-UHFFFAOYSA-N
Canonical SMILES
CC=3C(=CN4C(=O)C=C(CN1CCN(CC1)c2ccc(F)cc2)N=C4(C=3Cl))Cl
Standard InChI
InChI=1S/C20H19Cl2FN4O/c1-13-17(21)12-27-18(28)10-15(24-20(27)19(13)22)11-25-6-8-26(9-7-25)16-4-2-14(23)3-5-16/h2-5,10,12H,6-9,11H2,1H3
Stored Murcko scaffold
N1=C2C=CC=CN2[CH]C=C1CN3CCN(c4ccccc4)CC3

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
39.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
421.296 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.087
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 · 24826776