Structure of molecule 35308

Molecule card · MolClass #35308

14730566

14730566: 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
14730566Antifungal Pump Inhibitors · compound_name
14730566Mitochondrial Fusion · compound_name
MolClass ID
35308
InChIKey
FQWITVPLFMXCSI-UHFFFAOYSA-N
Canonical SMILES
CC2(C)(OC(=O)C(N=Nc1ccccc1)=C(O)O2)
Standard InChI
InChI=1S/C12H12N2O4/c1-12(2)17-10(15)9(11(16)18-12)14-13-8-6-4-3-5-7-8/h3-7,15H,1-2H3
Stored Murcko scaffold
N(=Nc1ccccc1)C=2[CH]OCOC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
80.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
248.235 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.85
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 · 14730566

  • Mitochondrial Fusion

    Dataset #19 · 14730566