Structure of molecule 49266

Molecule card · MolClass #49266

24815370

24815370: 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
24815370Mitochondrial Fusion · compound_name
MolClass ID
49266
InChIKey
RQLATJOOUIIUNG-HYARGMPZSA-N
Canonical SMILES
Cc1cccc(c1)Cn3cccc3(C=NNC(Nc2ccccc2SC)=S)
Standard InChI
InChI=1S/C21H22N4S2/c1-16-7-5-8-17(13-16)15-25-12-6-9-18(25)14-22-24-21(26)23-19-10-3-4-11-20(19)27-2/h3-14H,15H2,1-2H3,(H2,23,24,26)/b22-14+
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
394.559 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.367
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 · 24815370