Structure of molecule 42780

Molecule card · MolClass #42780

24834473

24834473: 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
24834473Mitochondrial Fusion · compound_name
MolClass ID
42780
InChIKey
XYNDYISFRTXYFQ-UHFFFAOYSA-N
Canonical SMILES
CC(C)CN2C(=O)N(C)C(=O)c1c2(nc(CC(C)(C)C)nc1S)
Standard InChI
InChI=1S/C16H24N4O2S/c1-9(2)8-20-12-11(14(21)19(6)15(20)22)13(23)18-10(17-12)7-16(3,4)5/h9H,7-8H2,1-6H3,(H,17,18,23)
Stored Murcko scaffold
n1cnc2ncncc2c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
105.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
336.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.996
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 · 24834473