Structure of molecule 27491

Molecule card · MolClass #27491

24806936

24806936: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
24806936Antifungal Pump Inhibitors · compound_name
24806936Mitochondrial Fusion · compound_name
MolClass ID
27491
InChIKey
WJSGYLVKBAPALB-UHFFFAOYSA-N
Canonical SMILES
CN(C)CCn3nnc2C(=O)Oc1ccccc1c23
Standard InChI
InChI=1S/C13H14N4O2/c1-16(2)7-8-17-12-9-5-3-4-6-10(9)19-13(18)11(12)14-15-17/h3-6H,7-8H2,1-2H3
Stored Murcko scaffold
n1nc2[CH]Oc3ccccc3-c2[nH]1

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
60.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
258.276 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.162
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24806936

  • Mitochondrial Fusion

    Dataset #19 · 24806936