Structure of molecule 38001

Molecule card · MolClass #38001

22401981

22401981: 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
22401981Mitochondrial Fusion · compound_name
MolClass ID
38001
InChIKey
PCWVEYULDCMBMK-UHFFFAOYSA-N
Canonical SMILES
NN2C(=O)C(Cc1ccc(O)cc1)=NNC2=S
Standard InChI
InChI=1S/C10H10N4O2S/c11-14-9(16)8(12-13-10(14)17)5-6-1-3-7(15)4-2-6/h1-4,15H,5,11H2,(H,13,17)
Stored Murcko scaffold
[N]1[CH]NN=C([CH]1)Cc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
123.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
250.278 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.619
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 · 22401981