Structure of molecule 50427

Molecule card · MolClass #50427

17513058

17513058: 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
17513058Mitochondrial Fusion · compound_name
MolClass ID
50427
InChIKey
TUPASQKQKKXVLR-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C2C=C(N=C(N2)S)C45(CC3CC(CC(C3)C4)C5)
Standard InChI
InChI=1S/C21H26N2OS/c1-24-17-4-2-16(3-5-17)18-9-19(23-20(25)22-18)21-10-13-6-14(11-21)8-15(7-13)12-21/h2-5,9,13-15,18H,6-8,10-12H2,1H3,(H2,22,23,25)
Stored Murcko scaffold
N1=CNC(C=C1C23CC4CC(CC(C4)C2)C3)c5ccccc5

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
72.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.511 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.131
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 · 17513058