Structure of molecule 27701

Molecule card · MolClass #27701

4259206

4259206: 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
4259206Antifungal Pump Inhibitors · compound_name
4259206Mitochondrial Fusion · compound_name
MolClass ID
27701
InChIKey
UUDFZHGYDLBJOE-UHFFFAOYSA-N
Canonical SMILES
CCOc1cc(C)nc(n1)Oc2ccc(O)nn2
Standard InChI
InChI=1S/C11H12N4O3/c1-3-17-10-6-7(2)12-11(13-10)18-9-5-4-8(16)14-15-9/h4-6H,3H2,1-2H3,(H,14,16)
Stored Murcko scaffold
n1nc(Oc2ncccn2)ccc1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
90.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.238 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.287
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 · 4259206

  • Mitochondrial Fusion

    Dataset #19 · 4259206