Structure of molecule 49331

Molecule card · MolClass #49331

24823537

24823537: 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
24823537Mitochondrial Fusion · compound_name
MolClass ID
49331
InChIKey
HMUKSXKBOICTII-LPYMAVHISA-N
Canonical SMILES
CSc3ccccc3(NC(NN=Cc2cccn2(Cc1ccc(F)cc1))=S)
Standard InChI
InChI=1S/C20H19FN4S2/c1-27-19-7-3-2-6-18(19)23-20(26)24-22-13-17-5-4-12-25(17)14-15-8-10-16(21)11-9-15/h2-13H,14H2,1H3,(H2,23,24,26)/b22-13+
Stored Murcko scaffold
N(=Cc1cccn1Cc2ccccc2)N[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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
98.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
398.523 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.091
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 · 24823537