Structure of molecule 43668

Molecule card · MolClass #43668

24835122

24835122: 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
24835122Mitochondrial Fusion · compound_name
MolClass ID
43668
InChIKey
JKIPVURCIGIIHV-UHFFFAOYSA-N
Canonical SMILES
CCCCN(C1=C(N)N(CCC)C(=O)NC1(=O))C(Nc2cccc(C)c2(C))=S
Standard InChI
InChI=1S/C20H29N5O2S/c1-5-7-12-24(20(28)22-15-10-8-9-13(3)14(15)4)16-17(21)25(11-6-2)19(27)23-18(16)26/h8-10H,5-7,11-12,21H2,1-4H3,(H,22,28)(H,23,26,27)
Stored Murcko scaffold
[N]1[CH]N[CH]C([N][CH]Nc2ccccc2)=C1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
122.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.543 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.859
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 · 24835122