Structure of molecule 50517

Molecule card · MolClass #50517

17510711

17510711: 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
17510711Mitochondrial Fusion · compound_name
MolClass ID
50517
InChIKey
BFQYLNPRCOXWBX-VYNINBICSA-N
Canonical SMILES
CC(C)c1ccc(cc1)n4cccc4(C=C2C(=N)N3C=CSC3(=NC2(=O)))
Standard InChI
InChI=1S/C20H18N4OS/c1-13(2)14-5-7-15(8-6-14)23-9-3-4-16(23)12-17-18(21)24-10-11-26-20(24)22-19(17)25/h3-13,21H,1-2H3/b17-12-,21-18?
Stored Murcko scaffold
N=1[CH]C(=Cc2cccn2-c3ccccc3)[CH]N4C=CSC14

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
4
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
86.75 Ų
CDK 2.12 · 2026-08-19
Molecular weight
362.45 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.42
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 · 17510711