Structure of molecule 48537

Molecule card · MolClass #48537

24822979

24822979: 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
24822979Mitochondrial Fusion · compound_name
MolClass ID
48537
InChIKey
WPJBLPRICYGXOC-UHFFFAOYSA-N
Canonical SMILES
Cc1c(cccc1Cl)NC(=O)Cn2nnc(c2(N))C(=O)NCc3cccs3
Standard InChI
InChI=1S/C17H17ClN6O2S/c1-10-12(18)5-2-6-13(10)21-14(25)9-24-16(19)15(22-23-24)17(26)20-8-11-4-3-7-27-11/h2-7H,8-9,19H2,1H3,(H,20,26)(H,21,25)
Stored Murcko scaffold
n1nn(cc1[CH]NCc2sccc2)C[CH]Nc3ccccc3

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
143.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.876 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.84
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 · 24822979