Structure of molecule 39376

Molecule card · MolClass #39376

14744322

14744322: 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
14744322Mitochondrial Fusion · compound_name
MolClass ID
39376
InChIKey
AOAAOGDROMWPAB-UHFFFAOYSA-N
Canonical SMILES
Cc3cc(C(=O)CSC2=NN1C(=O)C(=NN=C1S2)C(C)(C)C)c(C)n3c4ccc(F)cc4
Standard InChI
InChI=1S/C22H22FN5O2S2/c1-12-10-16(13(2)27(12)15-8-6-14(23)7-9-15)17(29)11-31-21-26-28-19(30)18(22(3,4)5)24-25-20(28)32-21/h6-10H,11H2,1-5H3
Stored Murcko scaffold
N=1N=C2SC(=NN2[CH]C1)SC[CH]c3ccn(c3)-c4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
129.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
471.574 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.76
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 · 14744322