Structure of molecule 50212

Molecule card · MolClass #50212

24829600

24829600: 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
24829600Mitochondrial Fusion · compound_name
MolClass ID
50212
InChIKey
VYCXRTKGEUOMJG-AFUMVMLFSA-N
Canonical SMILES
CC(=NNC(NCc1ccccc1)=S)c3ccc2ccccc2c3(OC(F)F)
Standard InChI
InChI=1S/C21H19F2N3OS/c1-14(25-26-21(28)24-13-15-7-3-2-4-8-15)17-12-11-16-9-5-6-10-18(16)19(17)27-20(22)23/h2-12,20H,13H2,1H3,(H2,24,26,28)/b25-14+
Stored Murcko scaffold
N(=Cc1ccc2ccccc2c1)N[CH]NCc3ccccc3

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
77.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.584
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 · 24829600