Structure of molecule 39377

Molecule card · MolClass #39377

22404655

22404655: 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
22404655Mitochondrial Fusion · compound_name
MolClass ID
39377
InChIKey
KCFBLAQLXYTPKO-UHFFFAOYSA-N
Canonical SMILES
CC1(C)(CC(=O)C3=C(C1)N(C(N)=C(C#N)C3(c2cccs2))N4CCOCC4)
Standard InChI
InChI=1S/C20H24N4O2S/c1-20(2)10-14-18(15(25)11-20)17(16-4-3-9-27-16)13(12-21)19(22)24(14)23-5-7-26-8-6-23/h3-4,9,17H,5-8,10-11,22H2,1-2H3
Stored Murcko scaffold
O1CCN(N2C=CC(c3sccc3)C=4[CH]CCCC42)CC1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
110.83 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.497 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.448
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 · 22404655